Molecule SMILES: CC(O)(CC[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.02841, 1.41676, 1.23624
Dipole moment mu (Debye): 3.6176
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1158.6473
Zero-point vibrational energy (Hartree): 0.171036
Internal energy at 0 K (Hartree): -477.460939
Internal energy at 298.15 K (Hartree): -477.45126
Enthalpy at 298.15 K (Hartree): -477.450316
Free energy at 298.15 K (Hartree): -477.495378
Heat capacity at 298.15 K (cal/mol K): 36.338
Atomization energy at 0 K (kcal/mol): -1848.9414633021
Atomization energy at 298.15 K (kcal/mol): -1860.6419961161
Atomization enthalpy at 298.15 K (kcal/mol): -1871.903900139
Atomization free energy at 298.15 K (kcal/mol): -1713.791712427