Molecule SMILES: OC1C(O)C1CC=O
Rotational constants A, B, C (GHz): 3.9121, 1.22106, 1.10344
Dipole moment mu (Debye): 4.7096
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1078.1703
Zero-point vibrational energy (Hartree): 0.128195
Internal energy at 0 K (Hartree): -420.852638
Internal energy at 298.15 K (Hartree): -420.844091
Enthalpy at 298.15 K (Hartree): -420.843147
Free energy at 298.15 K (Hartree): -420.886474
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1520.3645732131
Atomization energy at 298.15 K (kcal/mol): -1529.221235239
Atomization enthalpy at 298.15 K (kcal/mol): -1538.111782751
Atomization free energy at 298.15 K (kcal/mol): -1414.328102393