Molecule SMILES: [NH3+]CC(O)(CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.25209, 1.49098, 1.09552
Dipole moment mu (Debye): 5.0572
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1133.5425
Zero-point vibrational energy (Hartree): 0.147913
Internal energy at 0 K (Hartree): -513.391151
Internal energy at 298.15 K (Hartree): -513.382107
Enthalpy at 298.15 K (Hartree): -513.381162
Free energy at 298.15 K (Hartree): -513.424664
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -1668.8156323611
Atomization energy at 298.15 K (kcal/mol): -1679.1369003931
Atomization enthalpy at 298.15 K (kcal/mol): -1689.2121848971
Atomization free energy at 298.15 K (kcal/mol): -1546.1997462521