Molecule SMILES: CCC(O)(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.1582, 1.44538, 1.06574
Dipole moment mu (Debye): 4.8072
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1207.9879
Zero-point vibrational energy (Hartree): 0.169936
Internal energy at 0 K (Hartree): -477.458766
Internal energy at 298.15 K (Hartree): -477.448756
Enthalpy at 298.15 K (Hartree): -477.447812
Free energy at 298.15 K (Hartree): -477.49364
Heat capacity at 298.15 K (cal/mol K): 37.159
Atomization energy at 0 K (kcal/mol): -1847.5778862451
Atomization energy at 298.15 K (kcal/mol): -1859.0707135801
Atomization enthalpy at 298.15 K (kcal/mol): -1870.332617603
Atomization free energy at 298.15 K (kcal/mol): -1712.7011017851