Molecule SMILES: CC([NH3+])C1=C([O-])NN=N1
Rotational constants A, B, C (GHz): 2.61041, 1.53126, 0.99789
Dipole moment mu (Debye): 4.1544
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1149.6148
Zero-point vibrational energy (Hartree): 0.138034
Internal energy at 0 K (Hartree): -451.327425
Internal energy at 298.15 K (Hartree): -451.319185
Enthalpy at 298.15 K (Hartree): -451.31824
Free energy at 298.15 K (Hartree): -451.360262
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1592.6994181701
Atomization energy at 298.15 K (kcal/mol): -1602.6366506941
Atomization enthalpy at 298.15 K (kcal/mol): -1612.1189391931
Atomization free energy at 298.15 K (kcal/mol): -1476.1885671221