Molecule SMILES: CC1C=CCC11CCO1
Rotational constants A, B, C (GHz): 2.61502, 1.5368, 1.2267
Dipole moment mu (Debye): 1.6433
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1116.1054
Zero-point vibrational energy (Hartree): 0.182983
Internal energy at 0 K (Hartree): -387.088354
Internal energy at 298.15 K (Hartree): -387.07984
Enthalpy at 298.15 K (Hartree): -387.078896
Free energy at 298.15 K (Hartree): -387.121794
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -2037.096899407
Atomization energy at 298.15 K (kcal/mol): -2050.4189154771
Atomization enthalpy at 298.15 K (kcal/mol): -2062.273815505
Atomization free energy at 298.15 K (kcal/mol): -1895.4549404181