Molecule SMILES: CC1(C)CC(O)CC1O
Rotational constants A, B, C (GHz): 2.22049, 1.40937, 1.15486
Dipole moment mu (Debye): 2.5887
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1205.0644
Zero-point vibrational energy (Hartree): 0.204796
Internal energy at 0 K (Hartree): -425.441336
Internal energy at 298.15 K (Hartree): -425.431331
Enthalpy at 298.15 K (Hartree): -425.430387
Free energy at 298.15 K (Hartree): -425.475343
Heat capacity at 298.15 K (cal/mol K): 38.943
Atomization energy at 0 K (kcal/mol): -2121.577808568
Atomization energy at 298.15 K (kcal/mol): -2135.7406866981
Atomization enthalpy at 298.15 K (kcal/mol): -2148.781578736
Atomization free energy at 298.15 K (kcal/mol): -1966.6646617381