Molecule SMILES: [NH3+]CC(O)C(O)C([O-])=O
Rotational constants A, B, C (GHz): 3.02057, 1.03888, 0.80847
Dipole moment mu (Debye): 5.4641
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1372.6939
Zero-point vibrational energy (Hartree): 0.147184
Internal energy at 0 K (Hartree): -513.389812
Internal energy at 298.15 K (Hartree): -513.380332
Enthalpy at 298.15 K (Hartree): -513.379388
Free energy at 298.15 K (Hartree): -513.424472
Heat capacity at 298.15 K (cal/mol K): 34.886
Atomization energy at 0 K (kcal/mol): -1667.9753978101
Atomization energy at 298.15 K (kcal/mol): -1678.023071918
Atomization enthalpy at 298.15 K (kcal/mol): -1688.0989839311
Atomization free energy at 298.15 K (kcal/mol): -1546.0792645241