Molecule SMILES: [NH3+]CC1=C([O-])C=NN1
Rotational constants A, B, C (GHz): 3.64312, 1.88458, 1.28366
Dipole moment mu (Debye): 5.1589
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 904.7587
Zero-point vibrational energy (Hartree): 0.122177
Internal energy at 0 K (Hartree): -395.988146
Internal energy at 298.15 K (Hartree): -395.980941
Enthalpy at 298.15 K (Hartree): -395.979996
Free energy at 298.15 K (Hartree): -396.019522
Heat capacity at 298.15 K (cal/mol K): 27.197
Atomization energy at 0 K (kcal/mol): -1432.593634365
Atomization energy at 298.15 K (kcal/mol): -1441.403233216
Atomization enthalpy at 298.15 K (kcal/mol): -1449.7001572141
Atomization free energy at 298.15 K (kcal/mol): -1331.2866988781