Molecule SMILES: CC1(CC(C1)CO)C
Rotational constants A, B, C (GHz): 4.22967, 1.08883, 1.06604
Dipole moment mu (Debye): 1.2613
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1241.5266
Zero-point vibrational energy (Hartree): 0.198934
Internal energy at 0 K (Hartree): -350.199808
Internal energy at 298.15 K (Hartree): -350.190434
Enthalpy at 298.15 K (Hartree): -350.18949
Free energy at 298.15 K (Hartree): -350.233505
Heat capacity at 298.15 K (cal/mol K): 35.365
Atomization energy at 0 K (kcal/mol): -2010.5407185271
Atomization energy at 298.15 K (kcal/mol): -2024.2110020921
Atomization enthalpy at 298.15 K (kcal/mol): -2036.659525634
Atomization free energy at 298.15 K (kcal/mol): -1864.816185984