Molecule SMILES: OC1C=CC(=O)C1C=O
Rotational constants A, B, C (GHz): 1.98058, 1.88562, 1.04769
Dipole moment mu (Debye): 6.0607
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1083.0263
Zero-point vibrational energy (Hartree): 0.111067
Internal energy at 0 K (Hartree): -457.790535
Internal energy at 298.15 K (Hartree): -457.782061
Enthalpy at 298.15 K (Hartree): -457.781117
Free energy at 298.15 K (Hartree): -457.824786
Heat capacity at 298.15 K (cal/mol K): 30.023
Atomization energy at 0 K (kcal/mol): -1577.8889507521
Atomization energy at 298.15 K (kcal/mol): -1585.9034957
Atomization enthalpy at 298.15 K (kcal/mol): -1594.200419698
Atomization free energy at 298.15 K (kcal/mol): -1476.3567395341