Molecule SMILES: C[NH+](C)C1=CC(=O)O[CH-]1
Rotational constants A, B, C (GHz): 3.99002, 1.01495, 0.87424
Dipole moment mu (Debye): 13.4232
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.1282
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.1301
Electronic spatial extent r2 (Bohr^2): 1325.6611
Zero-point vibrational energy (Hartree): 0.1472
Internal energy at 0 K (Hartree): -439.040257
Internal energy at 298.15 K (Hartree): -439.031182
Enthalpy at 298.15 K (Hartree): -439.030238
Free energy at 298.15 K (Hartree): -439.074152
Heat capacity at 298.15 K (cal/mol K): 33.751
Atomization energy at 0 K (kcal/mol): -1721.978194841
Atomization energy at 298.15 K (kcal/mol): -1732.2812651121
Atomization enthalpy at 298.15 K (kcal/mol): -1742.357177125
Atomization free energy at 298.15 K (kcal/mol): -1600.1140645141