Molecule SMILES: CC1CC1CN1CC1
Rotational constants A, B, C (GHz): 4.75933, 1.07708, 0.99976
Dipole moment mu (Debye): 0.9946
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1260.6226
Zero-point vibrational energy (Hartree): 0.188479
Internal energy at 0 K (Hartree): -329.080824
Internal energy at 298.15 K (Hartree): -329.07213
Enthalpy at 298.15 K (Hartree): -329.071186
Free energy at 298.15 K (Hartree): -329.114529
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1923.9488690901
Atomization energy at 298.15 K (kcal/mol): -1937.1573060311
Atomization enthalpy at 298.15 K (kcal/mol): -1949.012833568
Atomization free energy at 298.15 K (kcal/mol): -1784.8627542581