Molecule SMILES: CC([NH3+])C1=CC=C([O-])O1
Rotational constants A, B, C (GHz): 1.71791, 1.3442, 0.76065
Dipole moment mu (Debye): 3.1696
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1479.9144
Zero-point vibrational energy (Hartree): 0.143394
Internal energy at 0 K (Hartree): -439.13415
Internal energy at 298.15 K (Hartree): -439.122885
Enthalpy at 298.15 K (Hartree): -439.121941
Free energy at 298.15 K (Hartree): -439.17221
Heat capacity at 298.15 K (cal/mol K): 37.617
Atomization energy at 0 K (kcal/mol): -1780.8968973781
Atomization energy at 298.15 K (kcal/mol): -1789.8257229391
Atomization enthalpy at 298.15 K (kcal/mol): -1799.9016349521
Atomization free energy at 298.15 K (kcal/mol): -1661.6463420361