Molecule SMILES: [NH3+][C-]1C=CC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.12283, 1.42693, 0.98483
Dipole moment mu (Debye): 5.4995
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1124.0273
Zero-point vibrational energy (Hartree): 0.113737
Internal energy at 0 K (Hartree): -454.007539
Internal energy at 298.15 K (Hartree): -453.999477
Enthalpy at 298.15 K (Hartree): -453.998532
Free energy at 298.15 K (Hartree): -454.039857
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1553.1858039491
Atomization energy at 298.15 K (kcal/mol): -1561.4582550961
Atomization enthalpy at 298.15 K (kcal/mol): -1569.7545515851
Atomization free energy at 298.15 K (kcal/mol): -1450.0804276681