Molecule SMILES: OC1C2CC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.94834, 1.4714, 1.27836
Dipole moment mu (Debye): 2.8225
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1009.8625
Zero-point vibrational energy (Hartree): 0.136873
Internal energy at 0 K (Hartree): -458.957135
Internal energy at 298.15 K (Hartree): -458.949446
Enthalpy at 298.15 K (Hartree): -458.948502
Free energy at 298.15 K (Hartree): -458.989205
Heat capacity at 298.15 K (cal/mol K): 30.191
Atomization energy at 0 K (kcal/mol): -1682.0893302381
Atomization energy at 298.15 K (kcal/mol): -1692.3735752391
Atomization enthalpy at 298.15 K (kcal/mol): -1701.8564912471
Atomization free energy at 298.15 K (kcal/mol): -1565.8175601191