Molecule SMILES: C1CC1CCN2CC2
Rotational constants A, B, C (GHz): 6.38925, 0.83765, 0.8355
Dipole moment mu (Debye): 0.9939
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1457.975
Zero-point vibrational energy (Hartree): 0.188968
Internal energy at 0 K (Hartree): -329.080376
Internal energy at 298.15 K (Hartree): -329.071849
Enthalpy at 298.15 K (Hartree): -329.070905
Free energy at 298.15 K (Hartree): -329.114192
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1923.667745058
Atomization energy at 298.15 K (kcal/mol): -1936.980976002
Atomization enthalpy at 298.15 K (kcal/mol): -1948.836503539
Atomization free energy at 298.15 K (kcal/mol): -1784.651283725