Molecule SMILES: NC=N[C-](C#N)C(N)=[NH2+]
Rotational constants A, B, C (GHz): 2.32005, 1.18193, 0.78601
Dipole moment mu (Debye): 4.3666
Isotropic polarizability alpha (Bohr^3): 87.0
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1385.1073
Zero-point vibrational energy (Hartree): 0.125231
Internal energy at 0 K (Hartree): -430.282892
Internal energy at 298.15 K (Hartree): -430.273312
Enthalpy at 298.15 K (Hartree): -430.272368
Free energy at 298.15 K (Hartree): -430.317114
Heat capacity at 298.15 K (cal/mol K): 35.347
Atomization energy at 0 K (kcal/mol): -1552.826241292
Atomization energy at 298.15 K (kcal/mol): -1561.034059012
Atomization enthalpy at 298.15 K (kcal/mol): -1569.923979015
Atomization free energy at 298.15 K (kcal/mol): -1443.817887848