Molecule SMILES: CNC1(CNC1)C#N
Rotational constants A, B, C (GHz): 2.63642, 1.96251, 1.40716
Dipole moment mu (Debye): 3.6191
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 936.0282
Zero-point vibrational energy (Hartree): 0.143186
Internal energy at 0 K (Hartree): -360.013197
Internal energy at 298.15 K (Hartree): -360.005032
Enthalpy at 298.15 K (Hartree): -360.004088
Free energy at 298.15 K (Hartree): -360.045661
Heat capacity at 298.15 K (cal/mol K): 29.794
Atomization energy at 0 K (kcal/mol): -1584.646595173
Atomization energy at 298.15 K (kcal/mol): -1594.6315183811
Atomization enthalpy at 298.15 K (kcal/mol): -1604.115061898
Atomization free energy at 298.15 K (kcal/mol): -1470.907451378