Molecule SMILES: COC1(C)CC(CO)C1
Rotational constants A, B, C (GHz): 3.53528, 0.83901, 0.79797
Dipole moment mu (Debye): 1.7171
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1560.0944
Zero-point vibrational energy (Hartree): 0.203417
Internal energy at 0 K (Hartree): -425.405576
Internal energy at 298.15 K (Hartree): -425.395091
Enthalpy at 298.15 K (Hartree): -425.394146
Free energy at 298.15 K (Hartree): -425.441058
Heat capacity at 298.15 K (cal/mol K): 38.76
Atomization energy at 0 K (kcal/mol): -2099.1380867281
Atomization energy at 298.15 K (kcal/mol): -2112.9997605381
Atomization enthalpy at 298.15 K (kcal/mol): -2126.040025067
Atomization free energy at 298.15 K (kcal/mol): -1945.1505156731