Molecule SMILES: CC1=C([O-])C(C[NH3+])=NN1
Rotational constants A, B, C (GHz): 2.99993, 1.31611, 0.94842
Dipole moment mu (Debye): 1.1181
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1233.5295
Zero-point vibrational energy (Hartree): 0.14966
Internal energy at 0 K (Hartree): -435.288567
Internal energy at 298.15 K (Hartree): -435.279562
Enthalpy at 298.15 K (Hartree): -435.278618
Free energy at 298.15 K (Hartree): -435.32236
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -1716.9198447921
Atomization energy at 298.15 K (kcal/mol): -1727.266213184
Atomization enthalpy at 298.15 K (kcal/mol): -1737.342125197
Atomization free energy at 298.15 K (kcal/mol): -1594.6315183811