Molecule SMILES: CC1(C)CC(CO)C1O
Rotational constants A, B, C (GHz): 2.80708, 1.13451, 1.02881
Dipole moment mu (Debye): 2.2306
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1305.1331
Zero-point vibrational energy (Hartree): 0.20423
Internal energy at 0 K (Hartree): -425.418029
Internal energy at 298.15 K (Hartree): -425.407814
Enthalpy at 298.15 K (Hartree): -425.40687
Free energy at 298.15 K (Hartree): -425.452906
Heat capacity at 298.15 K (cal/mol K): 39.056
Atomization energy at 0 K (kcal/mol): -2106.9524563051
Atomization energy at 298.15 K (kcal/mol): -2120.9835575451
Atomization enthalpy at 298.15 K (kcal/mol): -2134.0244495831
Atomization free energy at 298.15 K (kcal/mol): -1952.5852423051