Molecule SMILES: CC1CC(C1)C(O)CO
Rotational constants A, B, C (GHz): 3.77875, 0.79159, 0.71331
Dipole moment mu (Debye): 2.4119
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1659.9994
Zero-point vibrational energy (Hartree): 0.204845
Internal energy at 0 K (Hartree): -425.414467
Internal energy at 298.15 K (Hartree): -425.404322
Enthalpy at 298.15 K (Hartree): -425.403378
Free energy at 298.15 K (Hartree): -425.449783
Heat capacity at 298.15 K (cal/mol K): 38.05
Atomization energy at 0 K (kcal/mol): -2104.7172692471
Atomization energy at 298.15 K (kcal/mol): -2118.7922961171
Atomization enthalpy at 298.15 K (kcal/mol): -2131.833188155
Atomization free energy at 298.15 K (kcal/mol): -1950.6255316981