Molecule SMILES: CN1N=NC(C[NH3+])=C1[O-]
Rotational constants A, B, C (GHz): 3.10688, 1.37189, 0.97987
Dipole moment mu (Debye): 4.1507
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1181.2407
Zero-point vibrational energy (Hartree): 0.137831
Internal energy at 0 K (Hartree): -451.324145
Internal energy at 298.15 K (Hartree): -451.315463
Enthalpy at 298.15 K (Hartree): -451.314519
Free energy at 298.15 K (Hartree): -451.358029
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1590.64118865
Atomization energy at 298.15 K (kcal/mol): -1600.301062196
Atomization enthalpy at 298.15 K (kcal/mol): -1609.783978204
Atomization free energy at 298.15 K (kcal/mol): -1474.787339525