Molecule SMILES: OC1C2CC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.69961, 1.49829, 1.29433
Dipole moment mu (Debye): 1.7082
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1019.1231
Zero-point vibrational energy (Hartree): 0.136526
Internal energy at 0 K (Hartree): -458.954844
Internal energy at 298.15 K (Hartree): -458.947068
Enthalpy at 298.15 K (Hartree): -458.946124
Free energy at 298.15 K (Hartree): -458.986884
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1680.6517071191
Atomization energy at 298.15 K (kcal/mol): -1690.8813588371
Atomization enthalpy at 298.15 K (kcal/mol): -1700.364274845
Atomization free energy at 298.15 K (kcal/mol): -1564.36111173