Molecule SMILES: [NH3+]CC(CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.85506, 1.64449, 1.10974
Dipole moment mu (Debye): 6.3635
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1045.1751
Zero-point vibrational energy (Hartree): 0.14319
Internal energy at 0 K (Hartree): -438.16973
Internal energy at 298.15 K (Hartree): -438.16147
Enthalpy at 298.15 K (Hartree): -438.160526
Free energy at 298.15 K (Hartree): -438.202649
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1570.3958657831
Atomization energy at 298.15 K (kcal/mol): -1580.3205481271
Atomization enthalpy at 298.15 K (kcal/mol): -1589.8040916441
Atomization free energy at 298.15 K (kcal/mol): -1456.7903814051