Molecule SMILES: CC(C)C1CC(O)CO1
Rotational constants A, B, C (GHz): 2.77189, 1.18021, 1.05347
Dipole moment mu (Debye): 1.7584
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1287.4241
Zero-point vibrational energy (Hartree): 0.205122
Internal energy at 0 K (Hartree): -425.438099
Internal energy at 298.15 K (Hartree): -425.428147
Enthalpy at 298.15 K (Hartree): -425.427203
Free energy at 298.15 K (Hartree): -425.472967
Heat capacity at 298.15 K (cal/mol K): 37.275
Atomization energy at 0 K (kcal/mol): -2119.5465619351
Atomization energy at 298.15 K (kcal/mol): -2133.7426980421
Atomization enthalpy at 298.15 K (kcal/mol): -2146.7835900801
Atomization free energy at 298.15 K (kcal/mol): -1965.1737003541