Molecule SMILES: CC(O)(C[NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 3.44239, 0.93004, 0.8829
Dipole moment mu (Debye): 7.0646
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1381.2388
Zero-point vibrational energy (Hartree): 0.169917
Internal energy at 0 K (Hartree): -477.462565
Internal energy at 298.15 K (Hartree): -477.452597
Enthalpy at 298.15 K (Hartree): -477.451653
Free energy at 298.15 K (Hartree): -477.497352
Heat capacity at 298.15 K (cal/mol K): 37.267
Atomization energy at 0 K (kcal/mol): -1849.9617929361
Atomization energy at 298.15 K (kcal/mol): -1861.4809756491
Atomization enthalpy at 298.15 K (kcal/mol): -1872.742879672
Atomization free energy at 298.15 K (kcal/mol): -1715.030415193