Molecule SMILES: OC1(CC=O)CC1C=O
Rotational constants A, B, C (GHz): 4.37536, 0.77843, 0.74792
Dipole moment mu (Debye): 2.4138
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1493.4558
Zero-point vibrational energy (Hartree): 0.131691
Internal energy at 0 K (Hartree): -458.960012
Internal energy at 298.15 K (Hartree): -458.950301
Enthalpy at 298.15 K (Hartree): -458.949357
Free energy at 298.15 K (Hartree): -458.995762
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1683.8946736311
Atomization energy at 298.15 K (kcal/mol): -1692.9100954341
Atomization enthalpy at 298.15 K (kcal/mol): -1702.3930114421
Atomization free energy at 298.15 K (kcal/mol): -1569.9321366321