Molecule SMILES: [NH3+]C1CC2=CC(=O)O[C-]12
Rotational constants A, B, C (GHz): 1.92163, 1.4197, 0.82427
Dipole moment mu (Debye): 2.9287
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1353.8665
Zero-point vibrational energy (Hartree): 0.121341
Internal energy at 0 K (Hartree): -437.86917
Internal energy at 298.15 K (Hartree): -437.85915
Enthalpy at 298.15 K (Hartree): -437.858205
Free energy at 298.15 K (Hartree): -437.905737
Heat capacity at 298.15 K (cal/mol K): 33.993
Atomization energy at 0 K (kcal/mol): -1614.9621824721
Atomization energy at 298.15 K (kcal/mol): -1622.8951512501
Atomization enthalpy at 298.15 K (kcal/mol): -1631.7844437441
Atomization free energy at 298.15 K (kcal/mol): -1508.1457179651