Molecule SMILES: [NH3+]CC(CO)CC([O-])=O
Rotational constants A, B, C (GHz): 1.88815, 1.12155, 0.75212
Dipole moment mu (Debye): 9.9717
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1490.8949
Zero-point vibrational energy (Hartree): 0.167052
Internal energy at 0 K (Hartree): -477.364061
Internal energy at 298.15 K (Hartree): -477.353667
Enthalpy at 298.15 K (Hartree): -477.352723
Free energy at 298.15 K (Hartree): -477.400511
Heat capacity at 298.15 K (cal/mol K): 36.746
Atomization energy at 0 K (kcal/mol): -1788.1496464001
Atomization energy at 298.15 K (kcal/mol): -1799.401510279
Atomization enthalpy at 298.15 K (kcal/mol): -1810.6634143021
Atomization free energy at 298.15 K (kcal/mol): -1654.2618161241