Molecule SMILES: [NH3+]CC1=CC(=O)C=N[N-]1
Rotational constants A, B, C (GHz): 3.78775, 1.12505, 0.88609
Dipole moment mu (Debye): 6.7892
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1255.3873
Zero-point vibrational energy (Hartree): 0.127443
Internal energy at 0 K (Hartree): -434.090173
Internal energy at 298.15 K (Hartree): -434.082321
Enthalpy at 298.15 K (Hartree): -434.081377
Free energy at 298.15 K (Hartree): -434.122828
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1592.7684441601
Atomization energy at 298.15 K (kcal/mol): -1602.0612249411
Atomization enthalpy at 298.15 K (kcal/mol): -1610.951144944
Atomization free energy at 298.15 K (kcal/mol): -1483.1369742791