Molecule SMILES: CC1=CC([O-])=C(C[NH3+])O1
Rotational constants A, B, C (GHz): 3.77194, 0.84486, 0.69575
Dipole moment mu (Debye): 2.7796
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1628.5305
Zero-point vibrational energy (Hartree): 0.143362
Internal energy at 0 K (Hartree): -439.11991
Internal energy at 298.15 K (Hartree): -439.109006
Enthalpy at 298.15 K (Hartree): -439.108062
Free energy at 298.15 K (Hartree): -439.156541
Heat capacity at 298.15 K (cal/mol K): 37.776
Atomization energy at 0 K (kcal/mol): -1771.9611692181
Atomization energy at 298.15 K (kcal/mol): -1781.1165255281
Atomization enthalpy at 298.15 K (kcal/mol): -1791.1924375411
Atomization free energy at 298.15 K (kcal/mol): -1651.8139035151