Molecule SMILES: CC1CC1C1C(O)C1O
Rotational constants A, B, C (GHz): 2.71618, 1.18285, 0.99282
Dipole moment mu (Debye): 2.208
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1279.5526
Zero-point vibrational energy (Hartree): 0.181347
Internal energy at 0 K (Hartree): -424.186542
Internal energy at 298.15 K (Hartree): -424.176957
Enthalpy at 298.15 K (Hartree): -424.176013
Free energy at 298.15 K (Hartree): -424.221178
Heat capacity at 298.15 K (cal/mol K): 36.324
Atomization energy at 0 K (kcal/mol): -1962.034900336
Atomization energy at 298.15 K (kcal/mol): -1974.6842267581
Atomization enthalpy at 298.15 K (kcal/mol): -1986.5391267861
Atomization free energy at 298.15 K (kcal/mol): -1820.8874184391