Molecule SMILES: OC1CC(C=O)C1C=O
Rotational constants A, B, C (GHz): 2.03986, 1.59477, 1.13095
Dipole moment mu (Debye): 5.9088
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1109.8204
Zero-point vibrational energy (Hartree): 0.1333
Internal energy at 0 K (Hartree): -458.958105
Internal energy at 298.15 K (Hartree): -458.949073
Enthalpy at 298.15 K (Hartree): -458.948129
Free energy at 298.15 K (Hartree): -458.992458
Heat capacity at 298.15 K (cal/mol K): 32.196
Atomization energy at 0 K (kcal/mol): -1682.6980139681
Atomization energy at 298.15 K (kcal/mol): -1692.139514382
Atomization enthalpy at 298.15 K (kcal/mol): -1701.62243039
Atomization free energy at 298.15 K (kcal/mol): -1567.858846896