Molecule SMILES: CC(C[NH3+])(CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.18569, 1.4229, 1.07709
Dipole moment mu (Debye): 6.2429
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1189.1622
Zero-point vibrational energy (Hartree): 0.170961
Internal energy at 0 K (Hartree): -477.459333
Internal energy at 298.15 K (Hartree): -477.449726
Enthalpy at 298.15 K (Hartree): -477.448782
Free energy at 298.15 K (Hartree): -477.493363
Heat capacity at 298.15 K (cal/mol K): 36.174
Atomization energy at 0 K (kcal/mol): -1847.9336838481
Atomization energy at 298.15 K (kcal/mol): -1859.6793973101
Atomization enthalpy at 298.15 K (kcal/mol): -1870.9413013331
Atomization free energy at 298.15 K (kcal/mol): -1712.5272817921