Molecule SMILES: OC1(CC1)C1OC1C=O
Rotational constants A, B, C (GHz): 3.22021, 1.23192, 1.06361
Dipole moment mu (Debye): 3.3693
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1155.2981
Zero-point vibrational energy (Hartree): 0.133123
Internal energy at 0 K (Hartree): -458.924015
Internal energy at 298.15 K (Hartree): -458.915319
Enthalpy at 298.15 K (Hartree): -458.914375
Free energy at 298.15 K (Hartree): -458.957822
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1661.3062321581
Atomization energy at 298.15 K (kcal/mol): -1670.9585755961
Atomization enthalpy at 298.15 K (kcal/mol): -1680.4414916041
Atomization free energy at 298.15 K (kcal/mol): -1546.124445172