Molecule SMILES: [NH3+]CC1=CC=C([O-])O1
Rotational constants A, B, C (GHz): 2.74169, 1.4592, 0.95713
Dipole moment mu (Debye): 2.6869
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1176.0325
Zero-point vibrational energy (Hartree): 0.115662
Internal energy at 0 K (Hartree): -399.838284
Internal energy at 298.15 K (Hartree): -399.828791
Enthalpy at 298.15 K (Hartree): -399.827847
Free energy at 298.15 K (Hartree): -399.873695
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1499.4289904461
Atomization energy at 298.15 K (kcal/mol): -1506.8034762141
Atomization enthalpy at 298.15 K (kcal/mol): -1515.1010277211
Atomization free energy at 298.15 K (kcal/mol): -1401.0142439401