Molecule SMILES: NC1=[NH+]C(=N)C=C([O-])N1
Rotational constants A, B, C (GHz): 1.9881, 1.88901, 0.96908
Dipole moment mu (Debye): 8.072
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.1728
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1133.507
Zero-point vibrational energy (Hartree): 0.11474
Internal energy at 0 K (Hartree): -450.177314
Internal energy at 298.15 K (Hartree): -450.169266
Enthalpy at 298.15 K (Hartree): -450.168322
Free energy at 298.15 K (Hartree): -450.209646
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1498.846034585
Atomization energy at 298.15 K (kcal/mol): -1507.126643349
Atomization enthalpy at 298.15 K (kcal/mol): -1515.423567347
Atomization free energy at 298.15 K (kcal/mol): -1395.389253264