Molecule SMILES: CC([NH3+])C(C)(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.17942, 1.3724, 1.23392
Dipole moment mu (Debye): 4.9404
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1151.0227
Zero-point vibrational energy (Hartree): 0.169339
Internal energy at 0 K (Hartree): -477.464236
Internal energy at 298.15 K (Hartree): -477.454149
Enthalpy at 298.15 K (Hartree): -477.453205
Free energy at 298.15 K (Hartree): -477.498849
Heat capacity at 298.15 K (cal/mol K): 37.881
Atomization energy at 0 K (kcal/mol): -1851.0103604751
Atomization energy at 298.15 K (kcal/mol): -1862.454869617
Atomization enthalpy at 298.15 K (kcal/mol): -1873.7167736401
Atomization free energy at 298.15 K (kcal/mol): -1715.9697961661