Molecule SMILES: CC1CC(C)(CO)CO1
Rotational constants A, B, C (GHz): 3.22689, 0.99791, 0.98848
Dipole moment mu (Debye): 2.672
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1362.7656
Zero-point vibrational energy (Hartree): 0.204742
Internal energy at 0 K (Hartree): -425.436667
Internal energy at 298.15 K (Hartree): -425.426528
Enthalpy at 298.15 K (Hartree): -425.425584
Free energy at 298.15 K (Hartree): -425.471823
Heat capacity at 298.15 K (cal/mol K): 37.861
Atomization energy at 0 K (kcal/mol): -2118.6479690471
Atomization energy at 298.15 K (kcal/mol): -2132.7267609711
Atomization enthalpy at 298.15 K (kcal/mol): -2145.7676530091
Atomization free energy at 298.15 K (kcal/mol): -1964.455830058