Molecule SMILES: CC[NH+](C)CC([O-])=O
Rotational constants A, B, C (GHz): 4.33627, 1.04047, 1.0357
Dipole moment mu (Debye): 5.1864
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1227.5663
Zero-point vibrational energy (Hartree): 0.164413
Internal energy at 0 K (Hartree): -402.22688
Internal energy at 298.15 K (Hartree): -402.217699
Enthalpy at 298.15 K (Hartree): -402.216755
Free energy at 298.15 K (Hartree): -402.261246
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1742.591237982
Atomization energy at 298.15 K (kcal/mol): -1753.715717534
Atomization enthalpy at 298.15 K (kcal/mol): -1764.385253061
Atomization free energy at 298.15 K (kcal/mol): -1616.7788210271