Molecule SMILES: OC1C(=O)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.32787, 1.75006, 1.31988
Dipole moment mu (Debye): 2.4123
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 975.9016
Zero-point vibrational energy (Hartree): 0.112373
Internal energy at 0 K (Hartree): -457.782745
Internal energy at 298.15 K (Hartree): -457.775009
Enthalpy at 298.15 K (Hartree): -457.774065
Free energy at 298.15 K (Hartree): -457.815203
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1573.0006556421
Atomization energy at 298.15 K (kcal/mol): -1581.4783022321
Atomization enthalpy at 298.15 K (kcal/mol): -1589.77522623
Atomization free energy at 298.15 K (kcal/mol): -1470.343320787