Molecule SMILES: COCC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.96459, 1.12257, 0.96635
Dipole moment mu (Debye): 4.6708
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1207.2886
Zero-point vibrational energy (Hartree): 0.141806
Internal energy at 0 K (Hartree): -438.156489
Internal energy at 298.15 K (Hartree): -438.147572
Enthalpy at 298.15 K (Hartree): -438.146628
Free energy at 298.15 K (Hartree): -438.190649
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1562.0870191141
Atomization energy at 298.15 K (kcal/mol): -1571.5994280451
Atomization enthalpy at 298.15 K (kcal/mol): -1581.082971562
Atomization free energy at 298.15 K (kcal/mol): -1449.2602734051