Molecule SMILES: CC1CC1(O)C(O)CO
Rotational constants A, B, C (GHz): 3.31826, 0.96567, 0.86028
Dipole moment mu (Debye): 2.1987
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1417.8892
Zero-point vibrational energy (Hartree): 0.180025
Internal energy at 0 K (Hartree): -461.341126
Internal energy at 298.15 K (Hartree): -461.330795
Enthalpy at 298.15 K (Hartree): -461.329851
Free energy at 298.15 K (Hartree): -461.376072
Heat capacity at 298.15 K (cal/mol K): 38.716
Atomization energy at 0 K (kcal/mol): -1922.3618988291
Atomization energy at 298.15 K (kcal/mol): -1934.5424760281
Atomization enthalpy at 298.15 K (kcal/mol): -1946.3973760561
Atomization free energy at 298.15 K (kcal/mol): -1781.1529210501