Molecule SMILES: CNC1=[NH+]C(=N)N=C[N-]1
Rotational constants A, B, C (GHz): 4.00074, 1.18736, 0.92112
Dipole moment mu (Debye): 5.2907
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1225.0124
Zero-point vibrational energy (Hartree): 0.127346
Internal energy at 0 K (Hartree): -430.302901
Internal energy at 298.15 K (Hartree): -430.294484
Enthalpy at 298.15 K (Hartree): -430.29354
Free energy at 298.15 K (Hartree): -430.33701
Heat capacity at 298.15 K (cal/mol K): 30.023
Atomization energy at 0 K (kcal/mol): -1565.382068873
Atomization energy at 298.15 K (kcal/mol): -1574.31967956
Atomization enthalpy at 298.15 K (kcal/mol): -1583.209599563
Atomization free energy at 298.15 K (kcal/mol): -1456.302806912