Molecule SMILES: CC1CC(C)(O)CC1C
Rotational constants A, B, C (GHz): 2.40347, 1.27473, 1.08566
Dipole moment mu (Debye): 1.372
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1301.6268
Zero-point vibrational energy (Hartree): 0.228309
Internal energy at 0 K (Hartree): -389.519599
Internal energy at 298.15 K (Hartree): -389.509465
Enthalpy at 298.15 K (Hartree): -389.508521
Free energy at 298.15 K (Hartree): -389.553768
Heat capacity at 298.15 K (cal/mol K): 40.067
Atomization energy at 0 K (kcal/mol): -2307.0217782841
Atomization energy at 298.15 K (kcal/mol): -2322.8814407501
Atomization enthalpy at 298.15 K (kcal/mol): -2337.108324798
Atomization free energy at 298.15 K (kcal/mol): -2139.095349812