Molecule SMILES: NC=[NH+][C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.81269, 1.46204, 0.96245
Dipole moment mu (Debye): 10.2428
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1353
Electronic spatial extent r2 (Bohr^2): 1102.9776
Zero-point vibrational energy (Hartree): 0.084039
Internal energy at 0 K (Hartree): -373.693699
Internal energy at 298.15 K (Hartree): -373.68533
Enthalpy at 298.15 K (Hartree): -373.684386
Free energy at 298.15 K (Hartree): -373.726962
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1236.239793175
Atomization energy at 298.15 K (kcal/mol): -1241.653313318
Atomization enthalpy at 298.15 K (kcal/mol): -1248.17187681
Atomization free energy at 298.15 K (kcal/mol): -1156.121326582