Molecule SMILES: CC(O)C([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 3.03219, 0.90674, 0.73322
Dipole moment mu (Debye): 7.8417
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1527.5215
Zero-point vibrational energy (Hartree): 0.169742
Internal energy at 0 K (Hartree): -477.458562
Internal energy at 298.15 K (Hartree): -477.448447
Enthalpy at 298.15 K (Hartree): -477.447503
Free energy at 298.15 K (Hartree): -477.49398
Heat capacity at 298.15 K (cal/mol K): 37.074
Atomization energy at 0 K (kcal/mol): -1847.4498744091
Atomization energy at 298.15 K (kcal/mol): -1858.876813299
Atomization enthalpy at 298.15 K (kcal/mol): -1870.138717322
Atomization free energy at 298.15 K (kcal/mol): -1712.914454845