Molecule SMILES: OC12CC1(C=O)C1CC21
Rotational constants A, B, C (GHz): 2.56338, 1.62315, 1.32435
Dipole moment mu (Debye): 4.1589
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1006.7171
Zero-point vibrational energy (Hartree): 0.135248
Internal energy at 0 K (Hartree): -421.789945
Internal energy at 298.15 K (Hartree): -421.782115
Enthalpy at 298.15 K (Hartree): -421.78117
Free energy at 298.15 K (Hartree): -421.822098
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1713.851953291
Atomization energy at 298.15 K (kcal/mol): -1724.048347032
Atomization enthalpy at 298.15 K (kcal/mol): -1733.530635531
Atomization free energy at 298.15 K (kcal/mol): -1597.8882900911