Molecule SMILES: NC1=[NH+][C-](C#N)C(=N)N1
Rotational constants A, B, C (GHz): 2.88108, 1.31735, 0.90512
Dipole moment mu (Debye): 11.8653
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.16
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 1191.8951
Zero-point vibrational energy (Hartree): 0.102266
Internal energy at 0 K (Hartree): -429.057315
Internal energy at 298.15 K (Hartree): -429.048798
Enthalpy at 298.15 K (Hartree): -429.047854
Free energy at 298.15 K (Hartree): -429.090348
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1411.617263513
Atomization energy at 298.15 K (kcal/mol): -1418.715017812
Atomization enthalpy at 298.15 K (kcal/mol): -1426.418945805
Atomization free energy at 298.15 K (kcal/mol): -1315.23376364