Molecule SMILES: CC(O)CC12CC1CO2
Rotational constants A, B, C (GHz): 3.6185, 1.03039, 0.89596
Dipole moment mu (Debye): 3.117
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1369.1292
Zero-point vibrational energy (Hartree): 0.181571
Internal energy at 0 K (Hartree): -424.18792
Internal energy at 298.15 K (Hartree): -424.178815
Enthalpy at 298.15 K (Hartree): -424.177871
Free energy at 298.15 K (Hartree): -424.221984
Heat capacity at 298.15 K (cal/mol K): 34.894
Atomization energy at 0 K (kcal/mol): -1962.8996077381
Atomization energy at 298.15 K (kcal/mol): -1975.85013848
Atomization enthalpy at 298.15 K (kcal/mol): -1987.705038508
Atomization free energy at 298.15 K (kcal/mol): -1821.3931906931