Molecule SMILES: [NH3+]CC1=CC(=O)N=N[N-]1
Rotational constants A, B, C (GHz): 3.92309, 1.13011, 0.89679
Dipole moment mu (Debye): 8.6806
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1228.3285
Zero-point vibrational energy (Hartree): 0.114453
Internal energy at 0 K (Hartree): -450.113753
Internal energy at 298.15 K (Hartree): -450.10584
Enthalpy at 298.15 K (Hartree): -450.104896
Free energy at 298.15 K (Hartree): -450.146754
Heat capacity at 298.15 K (cal/mol K): 29.067
Atomization energy at 0 K (kcal/mol): -1458.960935036
Atomization energy at 298.15 K (kcal/mol): -1467.3262575151
Atomization enthalpy at 298.15 K (kcal/mol): -1475.6231815131
Atomization free energy at 298.15 K (kcal/mol): -1355.9239572361