Molecule SMILES: CC1C(O)C1C(C)(C)O
Rotational constants A, B, C (GHz): 2.21327, 1.37395, 1.16048
Dipole moment mu (Debye): 3.0993
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1228.3215
Zero-point vibrational energy (Hartree): 0.202811
Internal energy at 0 K (Hartree): -425.415756
Internal energy at 298.15 K (Hartree): -425.405062
Enthalpy at 298.15 K (Hartree): -425.404118
Free energy at 298.15 K (Hartree): -425.450837
Heat capacity at 298.15 K (cal/mol K): 40.761
Atomization energy at 0 K (kcal/mol): -2105.5261283481
Atomization energy at 298.15 K (kcal/mol): -2119.256652777
Atomization enthalpy at 298.15 K (kcal/mol): -2132.297544815
Atomization free energy at 298.15 K (kcal/mol): -1951.286926184