Molecule SMILES: [NH3+]CC1=N[N-]C=NC1=O
Rotational constants A, B, C (GHz): 3.17485, 1.49996, 1.05173
Dipole moment mu (Debye): 4.9232
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1074.9774
Zero-point vibrational energy (Hartree): 0.115711
Internal energy at 0 K (Hartree): -450.145737
Internal energy at 298.15 K (Hartree): -450.138479
Enthalpy at 298.15 K (Hartree): -450.137535
Free energy at 298.15 K (Hartree): -450.177591
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1479.031182892
Atomization energy at 298.15 K (kcal/mol): -1487.8075237661
Atomization enthalpy at 298.15 K (kcal/mol): -1496.1044477641
Atomization free energy at 298.15 K (kcal/mol): -1375.274452269