SMILES:C(=C\C=O)/C=C/CCC	

FORMULA: C8H12O
MASS: 124.1803
EXACT MASS: 124.0888150
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8233     0.0000 
   C   3    0.8233     1.4250     0.0000 
   C   4    1.4250     0.8233     2.1769     0.0000 
   O   5    2.1851     2.8583     1.4333     3.5945     0.0000 
   C   6    1.4333     2.1851     0.8305     2.8583     0.8233     0.0000 
   C   7    2.1769     1.4250     2.8500     0.8233     4.2833     3.5945 
   C   8    2.8542     2.1811     3.5905     1.4292     5.0170     4.2875 
   C   9    3.5905     2.8542     4.2792     2.1811     5.7125     5.0170 

              C   7      C   8      C   9
              ---------------------------------
   C   7    0.0000 
   C   8    0.8269     0.0000 
   C   9    1.4292     0.8233     0.0000 



ATOMIC CHARGES
   C   1    0.0030573768
   C   2   -0.0044724669
   C   3    0.0453838514
   C   4   -0.0261356612
   O   5   -0.2831433025
   C   6    0.2342540277
   C   7    0.0260340586
   C   8    0.0046668649
   C   9    0.0003552513


BOND ANGLES


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