Molecule SMILES: CC([NH3+])C(O)CC([O-])=O
Rotational constants A, B, C (GHz): 3.39186, 0.85449, 0.77594
Dipole moment mu (Debye): 6.8096
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1506.7287
Zero-point vibrational energy (Hartree): 0.170405
Internal energy at 0 K (Hartree): -477.460996
Internal energy at 298.15 K (Hartree): -477.45111
Enthalpy at 298.15 K (Hartree): -477.450166
Free energy at 298.15 K (Hartree): -477.496025
Heat capacity at 298.15 K (cal/mol K): 36.61
Atomization energy at 0 K (kcal/mol): -1848.9772313151
Atomization energy at 298.15 K (kcal/mol): -1860.5478697661
Atomization enthalpy at 298.15 K (kcal/mol): -1871.8097737891
Atomization free energy at 298.15 K (kcal/mol): -1714.19771075