Molecule SMILES: CC1CCC(O)C1O
Rotational constants A, B, C (GHz): 2.59084, 2.09006, 1.45686
Dipole moment mu (Debye): 2.4283
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 941.6092
Zero-point vibrational energy (Hartree): 0.177905
Internal energy at 0 K (Hartree): -386.153949
Internal energy at 298.15 K (Hartree): -386.145613
Enthalpy at 298.15 K (Hartree): -386.144669
Free energy at 298.15 K (Hartree): -386.187186
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1845.4305504471
Atomization energy at 298.15 K (kcal/mol): -1857.9744553571
Atomization enthalpy at 298.15 K (kcal/mol): -1869.236986889
Atomization free energy at 298.15 K (kcal/mol): -1712.5323018641