Molecule SMILES: OC1CC2(C1)OC2C=O
Rotational constants A, B, C (GHz): 3.98247, 0.8681, 0.80562
Dipole moment mu (Debye): 1.7785
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1408.2256
Zero-point vibrational energy (Hartree): 0.133056
Internal energy at 0 K (Hartree): -458.931561
Internal energy at 298.15 K (Hartree): -458.922842
Enthalpy at 298.15 K (Hartree): -458.921897
Free energy at 298.15 K (Hartree): -458.965591
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1666.0414150721
Atomization energy at 298.15 K (kcal/mol): -1675.6793258031
Atomization enthalpy at 298.15 K (kcal/mol): -1685.1616143021
Atomization free energy at 298.15 K (kcal/mol): -1550.9995625931