Molecule SMILES: NC1=[NH+]C([O-])=CC(=N)N1
Rotational constants A, B, C (GHz): 1.98866, 1.88902, 0.96921
Dipole moment mu (Debye): 8.0683
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.1728
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1133.3651
Zero-point vibrational energy (Hartree): 0.114783
Internal energy at 0 K (Hartree): -450.177281
Internal energy at 298.15 K (Hartree): -450.169239
Enthalpy at 298.15 K (Hartree): -450.168294
Free energy at 298.15 K (Hartree): -450.209608
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1498.825326788
Atomization energy at 298.15 K (kcal/mol): -1507.109700606
Atomization enthalpy at 298.15 K (kcal/mol): -1515.405997095
Atomization free energy at 298.15 K (kcal/mol): -1395.365407922