Molecule SMILES: O=CC12CC1C=CCO2
Rotational constants A, B, C (GHz): 3.09704, 1.44628, 1.18611
Dipole moment mu (Debye): 4.0353
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1058.5338
Zero-point vibrational energy (Hartree): 0.135856
Internal energy at 0 K (Hartree): -421.818491
Internal energy at 298.15 K (Hartree): -421.810829
Enthalpy at 298.15 K (Hartree): -421.809884
Free energy at 298.15 K (Hartree): -421.850644
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1731.7648252051
Atomization energy at 298.15 K (kcal/mol): -1742.066640458
Atomization enthalpy at 298.15 K (kcal/mol): -1751.548928957
Atomization free energy at 298.15 K (kcal/mol): -1615.8011620051