Molecule SMILES: CC([NH3+])C1=CC(=O)O[CH-]1
Rotational constants A, B, C (GHz): 3.90169, 0.98674, 0.82954
Dipole moment mu (Debye): 4.9624
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1370.4554
Zero-point vibrational energy (Hartree): 0.147546
Internal energy at 0 K (Hartree): -439.126456
Internal energy at 298.15 K (Hartree): -439.117668
Enthalpy at 298.15 K (Hartree): -439.116724
Free energy at 298.15 K (Hartree): -439.160201
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1776.0688431321
Atomization energy at 298.15 K (kcal/mol): -1786.5520084861
Atomization enthalpy at 298.15 K (kcal/mol): -1796.627920499
Atomization free energy at 298.15 K (kcal/mol): -1654.1105864551