Molecule SMILES: CNC=[NH+][C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.7648, 0.86604, 0.66373
Dipole moment mu (Debye): 10.9989
Isotropic polarizability alpha (Bohr^3): 93.04
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1337
Electronic spatial extent r2 (Bohr^2): 1607.0794
Zero-point vibrational energy (Hartree): 0.112216
Internal energy at 0 K (Hartree): -412.977086
Internal energy at 298.15 K (Hartree): -412.967165
Enthalpy at 298.15 K (Hartree): -412.966221
Free energy at 298.15 K (Hartree): -413.013055
Heat capacity at 298.15 K (cal/mol K): 33.228
Atomization energy at 0 K (kcal/mol): -1509.877015296
Atomization energy at 298.15 K (kcal/mol): -1516.9829272121
Atomization enthalpy at 298.15 K (kcal/mol): -1525.27985121
Atomization free energy at 298.15 K (kcal/mol): -1408.95850788