Molecule SMILES: NC1=NC(=[NH2+])[N-]C=C1O
Rotational constants A, B, C (GHz): 3.23371, 1.43277, 0.99399
Dipole moment mu (Debye): 1.5807
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1114.0035
Zero-point vibrational energy (Hartree): 0.115034
Internal energy at 0 K (Hartree): -450.200177
Internal energy at 298.15 K (Hartree): -450.192101
Enthalpy at 298.15 K (Hartree): -450.191157
Free energy at 298.15 K (Hartree): -450.2322
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1513.192772852
Atomization energy at 298.15 K (kcal/mol): -1521.455811364
Atomization enthalpy at 298.15 K (kcal/mol): -1529.752735362
Atomization free energy at 298.15 K (kcal/mol): -1409.54209125