Molecule SMILES: COC12C(C)C1CC2=O
Rotational constants A, B, C (GHz): 2.01651, 1.63898, 1.23303
Dipole moment mu (Debye): 2.9103
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1126.0804
Zero-point vibrational energy (Hartree): 0.157114
Internal energy at 0 K (Hartree): -423.005041
Internal energy at 298.15 K (Hartree): -422.995771
Enthalpy at 298.15 K (Hartree): -422.994826
Free energy at 298.15 K (Hartree): -423.039262
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1848.4840092411
Atomization energy at 298.15 K (kcal/mol): -1859.5538955101
Atomization enthalpy at 298.15 K (kcal/mol): -1870.222176019
Atomization free energy at 298.15 K (kcal/mol): -1720.4470728811