Molecule SMILES: CC(O)C12CC1C(C)O2
Rotational constants A, B, C (GHz): 3.52431, 1.09428, 0.96254
Dipole moment mu (Debye): 0.9825
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1313.0135
Zero-point vibrational energy (Hartree): 0.180478
Internal energy at 0 K (Hartree): -424.190734
Internal energy at 298.15 K (Hartree): -424.181196
Enthalpy at 298.15 K (Hartree): -424.180252
Free energy at 298.15 K (Hartree): -424.224838
Heat capacity at 298.15 K (cal/mol K): 36.287
Atomization energy at 0 K (kcal/mol): -1964.6654180641
Atomization energy at 298.15 K (kcal/mol): -1977.344237409
Atomization enthalpy at 298.15 K (kcal/mol): -1989.199137437
Atomization free energy at 298.15 K (kcal/mol): -1823.1841013791