Molecule SMILES: NC(N)=[NH+]C1=CN=N[N-]1
Rotational constants A, B, C (GHz): 5.19334, 1.05076, 0.87459
Dipole moment mu (Debye): 12.65
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1235.1349
Zero-point vibrational energy (Hartree): 0.113203
Internal energy at 0 K (Hartree): -446.296056
Internal energy at 298.15 K (Hartree): -446.287878
Enthalpy at 298.15 K (Hartree): -446.286934
Free energy at 298.15 K (Hartree): -446.329114
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1412.482598424
Atomization energy at 298.15 K (kcal/mol): -1420.681003509
Atomization enthalpy at 298.15 K (kcal/mol): -1428.977927507
Atomization free energy at 298.15 K (kcal/mol): -1309.121198471