Molecule SMILES: COCC([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 4.53004, 0.67859, 0.6139
Dipole moment mu (Debye): 6.7863
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1789.5705
Zero-point vibrational energy (Hartree): 0.17019
Internal energy at 0 K (Hartree): -477.448583
Internal energy at 298.15 K (Hartree): -477.438523
Enthalpy at 298.15 K (Hartree): -477.437578
Free energy at 298.15 K (Hartree): -477.484345
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -1841.1879620981
Atomization energy at 298.15 K (kcal/mol): -1852.649413983
Atomization enthalpy at 298.15 K (kcal/mol): -1863.910690497
Atomization free energy at 298.15 K (kcal/mol): -1706.86840563