Molecule SMILES: NC1=C[N-]C(=N)[NH+]=C1N
Rotational constants A, B, C (GHz): 3.1574, 1.42476, 0.98749
Dipole moment mu (Debye): 5.474
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1139.2957
Zero-point vibrational energy (Hartree): 0.127815
Internal energy at 0 K (Hartree): -430.288993
Internal energy at 298.15 K (Hartree): -430.280893
Enthalpy at 298.15 K (Hartree): -430.279949
Free energy at 298.15 K (Hartree): -430.32134
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1556.654673701
Atomization energy at 298.15 K (kcal/mol): -1565.791204741
Atomization enthalpy at 298.15 K (kcal/mol): -1574.681124744
Atomization free energy at 298.15 K (kcal/mol): -1446.469740882