Molecule SMILES: O=CC1CCCC11CC1
Rotational constants A, B, C (GHz): 2.12487, 1.58772, 1.05155
Dipole moment mu (Debye): 2.9425
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1197.9203
Zero-point vibrational energy (Hartree): 0.183109
Internal energy at 0 K (Hartree): -387.104097
Internal energy at 298.15 K (Hartree): -387.095463
Enthalpy at 298.15 K (Hartree): -387.094519
Free energy at 298.15 K (Hartree): -387.138295
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -2046.9757735941
Atomization energy at 298.15 K (kcal/mol): -2060.222488584
Atomization enthalpy at 298.15 K (kcal/mol): -2072.077388612
Atomization free energy at 298.15 K (kcal/mol): -1905.809466427