Molecule SMILES: CC1CC1C1CN1C
Rotational constants A, B, C (GHz): 4.08397, 1.26754, 1.07622
Dipole moment mu (Debye): 1.3649
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1179.7092
Zero-point vibrational energy (Hartree): 0.188037
Internal energy at 0 K (Hartree): -329.08102
Internal energy at 298.15 K (Hartree): -329.07211
Enthalpy at 298.15 K (Hartree): -329.071165
Free energy at 298.15 K (Hartree): -329.114943
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -1924.0718608541
Atomization energy at 298.15 K (kcal/mol): -1937.1447558511
Atomization enthalpy at 298.15 K (kcal/mol): -1948.999655879
Atomization free energy at 298.15 K (kcal/mol): -1785.122542984