SMILES:C(=O)(/C=C(/CC)C)OC	

FORMULA: C7H12O2
MASS: 128.1690
EXACT MASS: 128.0837296
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4290     0.8250     0.0000 
   C   4    2.1827     1.4289     0.8249     0.0000 
   C   5    2.8579     2.1827     1.4289     0.8250     0.0000 
   O   6    0.8250     1.4290     1.6501     2.4750     2.9746     0.0000 
   O   7    0.8249     1.4289     2.1827     2.8578     3.5960     1.4289 
   C   8    1.4289     2.1827     2.8579     3.5960     4.2868     1.6500 
   C   9    1.6501     1.4290     0.8250     1.4289     1.6500     1.4290 

              O   7      C   8      C   9
              ---------------------------------
   O   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    2.4750     2.9746     0.0000 



ATOMIC CHARGES
   C   1    0.3408934517
   C   2    0.0734077421
   C   3   -0.0374922817
   C   4    0.0222482364
   C   5    0.0046770248
   O   6   -0.2449121198
   O   7   -0.4413392834
   C   8    0.2559503184
   C   9    0.0265669114


BOND ANGLES
   2    1    6   C2   C2   O2    119.999
   7    1    6   O3   C2   O2    120.002
   6    1    2   O2   C2   C2    119.999
   1    2    3   C2   C2   C2    120.002
   7    1    2   O3   C2   C2    119.999
   1    2    3   C2   C2   C2    120.002
   6    1    7   O2   C2   O3    120.002
   1    7    8   C2   O3   C3    119.999
   2    1    7   C2   C2   O3    119.999
   1    7    8   C2   O3   C3    119.999
   9    3    4   C3   C2   C3    120.002
   3    4    5   C2   C3   C3    119.999
   4    3    9   C3   C2   C3    120.002


TORSION ANGLES
   1    2    3    4    179.974
   1    2    3    9      0.026
   6    1    2    3      0.026
   7    1    2    3    179.974
   6    1    7    8      0.026
   2    1    7    8    179.974
   2    3    4    5    179.974
   9    3    4    5      0.026