Molecule SMILES: OC1C(CC1C=O)C=O
Rotational constants A, B, C (GHz): 3.09118, 1.11933, 0.94486
Dipole moment mu (Debye): 1.2566
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1230.8084
Zero-point vibrational energy (Hartree): 0.133229
Internal energy at 0 K (Hartree): -458.963734
Internal energy at 298.15 K (Hartree): -458.954535
Enthalpy at 298.15 K (Hartree): -458.953591
Free energy at 298.15 K (Hartree): -458.998787
Heat capacity at 298.15 K (cal/mol K): 32.209
Atomization energy at 0 K (kcal/mol): -1686.2302621291
Atomization energy at 298.15 K (kcal/mol): -1695.5669685401
Atomization enthalpy at 298.15 K (kcal/mol): -1705.0498845481
Atomization free energy at 298.15 K (kcal/mol): -1571.8303513571