Molecule SMILES: CC1=CC([NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.28282, 1.08803, 0.93293
Dipole moment mu (Debye): 5.591
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1287.3139
Zero-point vibrational energy (Hartree): 0.148542
Internal energy at 0 K (Hartree): -439.133613
Internal energy at 298.15 K (Hartree): -439.125076
Enthalpy at 298.15 K (Hartree): -439.124132
Free energy at 298.15 K (Hartree): -439.167346
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1780.5599250451
Atomization energy at 298.15 K (kcal/mol): -1791.2005951581
Atomization enthalpy at 298.15 K (kcal/mol): -1801.276507171
Atomization free energy at 298.15 K (kcal/mol): -1658.59413826