Molecule SMILES: OC1CC1(CC=O)C=O
Rotational constants A, B, C (GHz): 2.13003, 1.30335, 0.97414
Dipole moment mu (Debye): 1.1353
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1224.0682
Zero-point vibrational energy (Hartree): 0.132135
Internal energy at 0 K (Hartree): -458.960077
Internal energy at 298.15 K (Hartree): -458.950425
Enthalpy at 298.15 K (Hartree): -458.94948
Free energy at 298.15 K (Hartree): -458.996048
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1683.9354617161
Atomization energy at 298.15 K (kcal/mol): -1692.98790655
Atomization enthalpy at 298.15 K (kcal/mol): -1702.470195049
Atomization free energy at 298.15 K (kcal/mol): -1570.1116042061