SMILES:C1=C(CCCC1)CO	

FORMULA: C7H12O
MASS: 112.1696
EXACT MASS: 112.0888150
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4241     0.8209     0.0000 
   C   4    1.6458     1.4241     0.8208     0.0000 
   C   5    1.4241     1.6458     1.4241     0.8250     0.0000 
   C   6    0.8251     1.4314     1.6500     1.4314     0.8250     0.0000 
   C   7    1.4295     0.8249     1.4259     2.1775     2.4707     2.1847 
   O   8    1.6510     1.4289     2.1792     2.8530     2.9705     2.4761 

              C   7      O   8
              ----------------------
   C   7    0.0000 
   O   8    0.8250     0.0000 



ATOMIC CHARGES
   C   1   -0.0321161791
   C   2   -0.0158840389
   C   3    0.0242624379
   C   4    0.0047562411
   C   5    0.0049818031
   C   6    0.0254695869
   C   7    0.2040709888
   O   8   -0.2155408398


BOND ANGLES
   2    1    6   C2   C2   C3    120.335
   7    2    3   C3   C2   C3    120.088
   2    3    4   C2   C3   C3    120.339
   3    2    7   C3   C2   C3    120.088
   2    7    8   C2   C3   O3    120.005
   6    1    2   C3   C2   C2    120.335
   1    2    3   C2   C2   C3    119.829
   1    2    7   C2   C2   C3    120.083


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