Molecule SMILES: [NH3+]CC1=NC(=O)C=N[N-]1
Rotational constants A, B, C (GHz): 2.86718, 1.38123, 0.94867
Dipole moment mu (Debye): 5.1949
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1169.4238
Zero-point vibrational energy (Hartree): 0.115078
Internal energy at 0 K (Hartree): -450.150285
Internal energy at 298.15 K (Hartree): -450.142544
Enthalpy at 298.15 K (Hartree): -450.1416
Free energy at 298.15 K (Hartree): -450.182911
Heat capacity at 298.15 K (cal/mol K): 28.634
Atomization energy at 0 K (kcal/mol): -1481.885093824
Atomization energy at 298.15 K (kcal/mol): -1490.358347851
Atomization enthalpy at 298.15 K (kcal/mol): -1498.655271849
Atomization free energy at 298.15 K (kcal/mol): -1378.612800149