Molecule SMILES: [NH3+]C1CC=CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.7963, 1.40744, 1.04324
Dipole moment mu (Debye): 6.2416
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1140.9281
Zero-point vibrational energy (Hartree): 0.149688
Internal energy at 0 K (Hartree): -439.130191
Internal energy at 298.15 K (Hartree): -439.122223
Enthalpy at 298.15 K (Hartree): -439.121279
Free energy at 298.15 K (Hartree): -439.163065
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1778.4125892471
Atomization energy at 298.15 K (kcal/mol): -1789.4103119811
Atomization enthalpy at 298.15 K (kcal/mol): -1799.4862239941
Atomization free energy at 298.15 K (kcal/mol): -1655.9077722311