Molecule SMILES: OCC1CC1C1CC1O
Rotational constants A, B, C (GHz): 2.08398, 1.51553, 1.10809
Dipole moment mu (Debye): 3.1127
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1186.373
Zero-point vibrational energy (Hartree): 0.182624
Internal energy at 0 K (Hartree): -424.182138
Internal energy at 298.15 K (Hartree): -424.173027
Enthalpy at 298.15 K (Hartree): -424.172083
Free energy at 298.15 K (Hartree): -424.215668
Heat capacity at 298.15 K (cal/mol K): 35.483
Atomization energy at 0 K (kcal/mol): -1959.2713507001
Atomization energy at 298.15 K (kcal/mol): -1972.2181163881
Atomization enthalpy at 298.15 K (kcal/mol): -1984.073016416
Atomization free energy at 298.15 K (kcal/mol): -1817.429843849