Molecule SMILES: CC1CCC(CO)C1O
Rotational constants A, B, C (GHz): 3.18984, 1.03732, 0.88544
Dipole moment mu (Debye): 1.5231
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1400.4793
Zero-point vibrational energy (Hartree): 0.205789
Internal energy at 0 K (Hartree): -425.437759
Internal energy at 298.15 K (Hartree): -425.427628
Enthalpy at 298.15 K (Hartree): -425.426684
Free energy at 298.15 K (Hartree): -425.472949
Heat capacity at 298.15 K (cal/mol K): 37.752
Atomization energy at 0 K (kcal/mol): -2119.3332088751
Atomization energy at 298.15 K (kcal/mol): -2133.4170208711
Atomization enthalpy at 298.15 K (kcal/mol): -2146.4579129091
Atomization free energy at 298.15 K (kcal/mol): -1965.1624051921