Molecule SMILES: OC1CCC=CC11CO1
Rotational constants A, B, C (GHz): 2.52236, 1.58175, 1.2626
Dipole moment mu (Debye): 2.0074
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1065.0636
Zero-point vibrational energy (Hartree): 0.159964
Internal energy at 0 K (Hartree): -423.019024
Internal energy at 298.15 K (Hartree): -423.010838
Enthalpy at 298.15 K (Hartree): -423.009894
Free energy at 298.15 K (Hartree): -423.051628
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1857.2584675881
Atomization energy at 298.15 K (kcal/mol): -1869.0085736131
Atomization enthalpy at 298.15 K (kcal/mol): -1879.677481631
Atomization free energy at 298.15 K (kcal/mol): -1728.206849175