Molecule SMILES: NC(=[NH2+])C1=C([O-])C=NN1
Rotational constants A, B, C (GHz): 2.81226, 1.57278, 1.01118
Dipole moment mu (Debye): 6.3214
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 1091.1017
Zero-point vibrational energy (Hartree): 0.114488
Internal energy at 0 K (Hartree): -450.151498
Internal energy at 298.15 K (Hartree): -450.143419
Enthalpy at 298.15 K (Hartree): -450.142475
Free energy at 298.15 K (Hartree): -450.183888
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1482.646262241
Atomization energy at 298.15 K (kcal/mol): -1490.907418226
Atomization enthalpy at 298.15 K (kcal/mol): -1499.204342224
Atomization free energy at 298.15 K (kcal/mol): -1379.225876442