Molecule SMILES: CC1CCC(C)(CO)O1
Rotational constants A, B, C (GHz): 2.31136, 1.29464, 1.096
Dipole moment mu (Debye): 2.6885
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1268.4523
Zero-point vibrational energy (Hartree): 0.205187
Internal energy at 0 K (Hartree): -425.44887
Internal energy at 298.15 K (Hartree): -425.439111
Enthalpy at 298.15 K (Hartree): -425.438167
Free energy at 298.15 K (Hartree): -425.483345
Heat capacity at 298.15 K (cal/mol K): 37.487
Atomization energy at 0 K (kcal/mol): -2126.3054613741
Atomization energy at 298.15 K (kcal/mol): -2140.6227067181
Atomization enthalpy at 298.15 K (kcal/mol): -2153.6635987561
Atomization free energy at 298.15 K (kcal/mol): -1971.6859887561