Molecule SMILES: NC(=[NH2+])C(=N[O-])C#N
Rotational constants A, B, C (GHz): 2.70211, 2.01128, 1.15531
Dipole moment mu (Debye): 8.6565
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1405
Electronic spatial extent r2 (Bohr^2): 935.7705
Zero-point vibrational energy (Hartree): 0.083084
Internal energy at 0 K (Hartree): -410.814514
Internal energy at 298.15 K (Hartree): -410.806401
Enthalpy at 298.15 K (Hartree): -410.805457
Free energy at 298.15 K (Hartree): -410.846854
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1175.376440247
Atomization energy at 298.15 K (kcal/mol): -1180.949975185
Atomization enthalpy at 298.15 K (kcal/mol): -1187.468538677
Atomization free energy at 298.15 K (kcal/mol): -1094.422759175