Molecule SMILES: OC12CC(CC1=O)C=C2
Rotational constants A, B, C (GHz): 2.52694, 1.95882, 1.5158
Dipole moment mu (Debye): 2.719
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 914.9771
Zero-point vibrational energy (Hartree): 0.137423
Internal energy at 0 K (Hartree): -421.854109
Internal energy at 298.15 K (Hartree): -421.847126
Enthalpy at 298.15 K (Hartree): -421.846182
Free energy at 298.15 K (Hartree): -421.885063
Heat capacity at 298.15 K (cal/mol K): 29.048
Atomization energy at 0 K (kcal/mol): -1754.1154407671
Atomization energy at 298.15 K (kcal/mol): -1764.843334631
Atomization enthalpy at 298.15 K (kcal/mol): -1774.326250639
Atomization free energy at 298.15 K (kcal/mol): -1637.399394276