Molecule SMILES: OC1CC=C(CC=O)C1
Rotational constants A, B, C (GHz): 3.03032, 0.99116, 0.85482
Dipole moment mu (Debye): 3.0208
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1379.2461
Zero-point vibrational energy (Hartree): 0.158057
Internal energy at 0 K (Hartree): -423.047675
Internal energy at 298.15 K (Hartree): -423.038559
Enthalpy at 298.15 K (Hartree): -423.037615
Free energy at 298.15 K (Hartree): -423.083067
Heat capacity at 298.15 K (cal/mol K): 33.108
Atomization energy at 0 K (kcal/mol): -1875.2372279471
Atomization energy at 298.15 K (kcal/mol): -1886.4037506021
Atomization enthalpy at 298.15 K (kcal/mol): -1897.07265862
Atomization free energy at 298.15 K (kcal/mol): -1747.9351046261