Molecule SMILES: [NH3+]CC(O)CC([O-])=O
Rotational constants A, B, C (GHz): 5.09226, 1.03877, 0.90453
Dipole moment mu (Debye): 7.0042
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1236.1378
Zero-point vibrational energy (Hartree): 0.142414
Internal energy at 0 K (Hartree): -438.170241
Internal energy at 298.15 K (Hartree): -438.161641
Enthalpy at 298.15 K (Hartree): -438.160696
Free energy at 298.15 K (Hartree): -438.203795
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1570.716522882
Atomization energy at 298.15 K (kcal/mol): -1580.427852166
Atomization enthalpy at 298.15 K (kcal/mol): -1589.910768174
Atomization free energy at 298.15 K (kcal/mol): -1457.5095067191