Molecule SMILES: NC=[NH+]C1=NNC=C1[O-]
Rotational constants A, B, C (GHz): 3.55689, 1.10195, 0.84163
Dipole moment mu (Debye): 6.8846
Isotropic polarizability alpha (Bohr^3): 92.64
HOMO energy (Hartree): -0.1399
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.0949
Electronic spatial extent r2 (Bohr^2): 1286.1616
Zero-point vibrational energy (Hartree): 0.113919
Internal energy at 0 K (Hartree): -450.102532
Internal energy at 298.15 K (Hartree): -450.094264
Enthalpy at 298.15 K (Hartree): -450.09332
Free energy at 298.15 K (Hartree): -450.13557
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1451.919656547
Atomization energy at 298.15 K (kcal/mol): -1460.062213331
Atomization enthalpy at 298.15 K (kcal/mol): -1468.359137329
Atomization free energy at 298.15 K (kcal/mol): -1348.90589658