Molecule SMILES: OC1CC1C1CCO1
Rotational constants A, B, C (GHz): 3.95825, 1.61039, 1.37998
Dipole moment mu (Debye): 3.3001
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 944.222
Zero-point vibrational energy (Hartree): 0.154282
Internal energy at 0 K (Hartree): -384.899212
Internal energy at 298.15 K (Hartree): -384.891573
Enthalpy at 298.15 K (Hartree): -384.890629
Free energy at 298.15 K (Hartree): -384.931612
Heat capacity at 298.15 K (cal/mol K): 28.763
Atomization energy at 0 K (kcal/mol): -1685.923410228
Atomization energy at 298.15 K (kcal/mol): -1697.127583423
Atomization enthalpy at 298.15 K (kcal/mol): -1707.204122945
Atomization free energy at 298.15 K (kcal/mol): -1565.870898384