Molecule SMILES: [NH3+]CC1=CC(=O)O[CH-]1
Rotational constants A, B, C (GHz): 5.20685, 1.27087, 1.0858
Dipole moment mu (Debye): 4.8043
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1055.5668
Zero-point vibrational energy (Hartree): 0.119639
Internal energy at 0 K (Hartree): -399.834967
Internal energy at 298.15 K (Hartree): -399.827503
Enthalpy at 298.15 K (Hartree): -399.826559
Free energy at 298.15 K (Hartree): -399.867064
Heat capacity at 298.15 K (cal/mol K): 27.285
Atomization energy at 0 K (kcal/mol): -1497.3475430931
Atomization energy at 298.15 K (kcal/mol): -1505.9952446221
Atomization enthalpy at 298.15 K (kcal/mol): -1514.292796129
Atomization free energy at 298.15 K (kcal/mol): -1396.8532317611