Molecule SMILES: CC(O)(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.40616, 1.81134, 1.64952
Dipole moment mu (Debye): 3.7704
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 912.5844
Zero-point vibrational energy (Hartree): 0.141752
Internal energy at 0 K (Hartree): -438.175773
Internal energy at 298.15 K (Hartree): -438.167042
Enthalpy at 298.15 K (Hartree): -438.166097
Free energy at 298.15 K (Hartree): -438.209024
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -1574.1879026701
Atomization energy at 298.15 K (kcal/mol): -1583.8170282751
Atomization enthalpy at 298.15 K (kcal/mol): -1593.299944283
Atomization free energy at 298.15 K (kcal/mol): -1460.79075128