Molecule SMILES: [NH3+]CC1=C([O-])ON=N1
Rotational constants A, B, C (GHz): 3.80069, 1.94834, 1.32438
Dipole moment mu (Debye): 5.982
Isotropic polarizability alpha (Bohr^3): 56.8
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 854.9293
Zero-point vibrational energy (Hartree): 0.096524
Internal energy at 0 K (Hartree): -431.895012
Internal energy at 298.15 K (Hartree): -431.88814
Enthalpy at 298.15 K (Hartree): -431.887196
Free energy at 298.15 K (Hartree): -431.926132
Heat capacity at 298.15 K (cal/mol K): 25.273
Atomization energy at 0 K (kcal/mol): -1237.8179783101
Atomization energy at 298.15 K (kcal/mol): -1245.0588046611
Atomization enthalpy at 298.15 K (kcal/mol): -1252.1703641581
Atomization free energy at 298.15 K (kcal/mol): -1149.4653386191