Molecule SMILES: [NH3+]C1=CC(=O)O[C-]1C=O
Rotational constants A, B, C (GHz): 2.42407, 1.42469, 0.90174
Dipole moment mu (Debye): 13.0488
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1384
Electronic spatial extent r2 (Bohr^2): 1188.4085
Zero-point vibrational energy (Hartree): 0.100611
Internal energy at 0 K (Hartree): -473.805098
Internal energy at 298.15 K (Hartree): -473.797031
Enthalpy at 298.15 K (Hartree): -473.796087
Free energy at 298.15 K (Hartree): -473.837935
Heat capacity at 298.15 K (cal/mol K): 29.277
Atomization energy at 0 K (kcal/mol): -1438.4231929751
Atomization energy at 298.15 K (kcal/mol): -1445.8039538331
Atomization enthalpy at 298.15 K (kcal/mol): -1453.5078818261
Atomization free energy at 298.15 K (kcal/mol): -1342.3810579981