Molecule SMILES: CNC1(C)C(N)C1C#N
Rotational constants A, B, C (GHz): 1.86901, 1.53394, 1.18562
Dipole moment mu (Debye): 5.5596
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1182.8682
Zero-point vibrational energy (Hartree): 0.170233
Internal energy at 0 K (Hartree): -399.314411
Internal energy at 298.15 K (Hartree): -399.304195
Enthalpy at 298.15 K (Hartree): -399.303251
Free energy at 298.15 K (Hartree): -399.349024
Heat capacity at 298.15 K (cal/mol K): 37.433
Atomization energy at 0 K (kcal/mol): -1869.470420237
Atomization energy at 298.15 K (kcal/mol): -1880.834608227
Atomization enthalpy at 298.15 K (kcal/mol): -1892.09651225
Atomization free energy at 298.15 K (kcal/mol): -1734.581713106