Molecule SMILES: CC(C(O)C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.90109, 1.02462, 0.79294
Dipole moment mu (Debye): 6.9721
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1428.3928
Zero-point vibrational energy (Hartree): 0.170519
Internal energy at 0 K (Hartree): -477.459009
Internal energy at 298.15 K (Hartree): -477.449072
Enthalpy at 298.15 K (Hartree): -477.448128
Free energy at 298.15 K (Hartree): -477.494206
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -1847.7303709321
Atomization energy at 298.15 K (kcal/mol): -1859.2690064241
Atomization enthalpy at 298.15 K (kcal/mol): -1870.530910447
Atomization free energy at 298.15 K (kcal/mol): -1713.056271879