Molecule SMILES: NC(N)=[NH+][C-](C#C)C#N
Rotational constants A, B, C (GHz): 2.39752, 1.21987, 0.84919
Dipole moment mu (Debye): 8.9769
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.1519
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.1407
Electronic spatial extent r2 (Bohr^2): 1305.2119
Zero-point vibrational energy (Hartree): 0.111248
Internal energy at 0 K (Hartree): -412.942185
Internal energy at 298.15 K (Hartree): -412.932297
Enthalpy at 298.15 K (Hartree): -412.931353
Free energy at 298.15 K (Hartree): -412.977068
Heat capacity at 298.15 K (cal/mol K): 35.786
Atomization energy at 0 K (kcal/mol): -1487.976323687
Atomization energy at 298.15 K (kcal/mol): -1495.1029434
Atomization enthalpy at 298.15 K (kcal/mol): -1503.399867398
Atomization free energy at 298.15 K (kcal/mol): -1386.376341497