Molecule SMILES: CC(O)CC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.97049, 0.88877, 0.74098
Dipole moment mu (Debye): 4.7784
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1536.6644
Zero-point vibrational energy (Hartree): 0.170311
Internal energy at 0 K (Hartree): -477.460276
Internal energy at 298.15 K (Hartree): -477.450295
Enthalpy at 298.15 K (Hartree): -477.449351
Free energy at 298.15 K (Hartree): -477.495605
Heat capacity at 298.15 K (cal/mol K): 36.739
Atomization energy at 0 K (kcal/mol): -1848.5254248351
Atomization energy at 298.15 K (kcal/mol): -1860.036449931
Atomization enthalpy at 298.15 K (kcal/mol): -1871.298353954
Atomization free energy at 298.15 K (kcal/mol): -1713.93415697