Molecule SMILES: CC1CC1N1CC1C
Rotational constants A, B, C (GHz): 4.00999, 1.34017, 1.12489
Dipole moment mu (Debye): 1.1901
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1146.4755
Zero-point vibrational energy (Hartree): 0.187769
Internal energy at 0 K (Hartree): -329.086053
Internal energy at 298.15 K (Hartree): -329.077182
Enthalpy at 298.15 K (Hartree): -329.076238
Free energy at 298.15 K (Hartree): -329.119611
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -1927.230113651
Atomization energy at 298.15 K (kcal/mol): -1940.327481499
Atomization enthalpy at 298.15 K (kcal/mol): -1952.183009036
Atomization free energy at 298.15 K (kcal/mol): -1788.0517549961