Molecule SMILES: COC12CC1CC2C=O
Rotational constants A, B, C (GHz): 1.97229, 1.79951, 1.1738
Dipole moment mu (Debye): 1.7016
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1112.9044
Zero-point vibrational energy (Hartree): 0.157146
Internal energy at 0 K (Hartree): -422.991323
Internal energy at 298.15 K (Hartree): -422.982249
Enthalpy at 298.15 K (Hartree): -422.981305
Free energy at 298.15 K (Hartree): -423.025581
Heat capacity at 298.15 K (cal/mol K): 32.946
Atomization energy at 0 K (kcal/mol): -1839.8758407791
Atomization energy at 298.15 K (kcal/mol): -1851.0687188121
Atomization enthalpy at 298.15 K (kcal/mol): -1861.73762683
Atomization free energy at 298.15 K (kcal/mol): -1711.8621222521