Molecule SMILES: CC([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 5.02567, 1.67693, 1.32561
Dipole moment mu (Debye): 6.4355
Isotropic polarizability alpha (Bohr^3): 57.38
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 893.6488
Zero-point vibrational energy (Hartree): 0.137025
Internal energy at 0 K (Hartree): -362.957295
Internal energy at 298.15 K (Hartree): -362.94969
Enthalpy at 298.15 K (Hartree): -362.948746
Free energy at 298.15 K (Hartree): -362.98903
Heat capacity at 298.15 K (cal/mol K): 27.757
Atomization energy at 0 K (kcal/mol): -1477.614895079
Atomization energy at 298.15 K (kcal/mol): -1487.0620430741
Atomization enthalpy at 298.15 K (kcal/mol): -1495.953218095
Atomization free energy at 298.15 K (kcal/mol): -1372.649582122