Molecule SMILES: [NH3+]CCC(O)CC([O-])=O
Rotational constants A, B, C (GHz): 4.11032, 0.76171, 0.67266
Dipole moment mu (Debye): 8.3224
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1646.392
Zero-point vibrational energy (Hartree): 0.171405
Internal energy at 0 K (Hartree): -477.462344
Internal energy at 298.15 K (Hartree): -477.452778
Enthalpy at 298.15 K (Hartree): -477.451834
Free energy at 298.15 K (Hartree): -477.497386
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -1849.8231134471
Atomization energy at 298.15 K (kcal/mol): -1861.5945547781
Atomization enthalpy at 298.15 K (kcal/mol): -1872.8564588011
Atomization free energy at 298.15 K (kcal/mol): -1715.0517504991