Molecule SMILES: CC1CCCCC11CC1
Rotational constants A, B, C (GHz): 2.18331, 1.62491, 1.09374
Dipole moment mu (Debye): 0.2119
Isotropic polarizability alpha (Bohr^3): 91.94
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1234.8355
Zero-point vibrational energy (Hartree): 0.231513
Internal energy at 0 K (Hartree): -352.374106
Internal energy at 298.15 K (Hartree): -352.365321
Enthalpy at 298.15 K (Hartree): -352.364377
Free energy at 298.15 K (Hartree): -352.406871
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -2352.39946411
Atomization energy at 298.15 K (kcal/mol): -2369.1062637261
Atomization enthalpy at 298.15 K (kcal/mol): -2383.333147774
Atomization free energy at 298.15 K (kcal/mol): -2183.8480366741