Molecule SMILES: [NH3+]CC1=N[N-]C(O)=N1
Rotational constants A, B, C (GHz): 5.05119, 1.41704, 1.14275
Dipole moment mu (Debye): 3.9703
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 991.7151
Zero-point vibrational energy (Hartree): 0.109773
Internal energy at 0 K (Hartree): -412.054483
Internal energy at 298.15 K (Hartree): -412.047208
Enthalpy at 298.15 K (Hartree): -412.046264
Free energy at 298.15 K (Hartree): -412.086193
Heat capacity at 298.15 K (cal/mol K): 26.789
Atomization energy at 0 K (kcal/mol): -1325.616527554
Atomization energy at 298.15 K (kcal/mol): -1333.4930205221
Atomization enthalpy at 298.15 K (kcal/mol): -1341.1975760241
Atomization free energy at 298.15 K (kcal/mol): -1230.8965540401