Molecule SMILES: OC1CC(=O)C=C1C=O
Rotational constants A, B, C (GHz): 3.34943, 1.20481, 0.91792
Dipole moment mu (Debye): 1.7778
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.1093
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 1186.4593
Zero-point vibrational energy (Hartree): 0.111927
Internal energy at 0 K (Hartree): -457.804877
Internal energy at 298.15 K (Hartree): -457.796843
Enthalpy at 298.15 K (Hartree): -457.795899
Free energy at 298.15 K (Hartree): -457.837911
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1586.8886848301
Atomization energy at 298.15 K (kcal/mol): -1595.1793337381
Atomization enthalpy at 298.15 K (kcal/mol): -1603.4762577361
Atomization free energy at 298.15 K (kcal/mol): -1484.592795159