Molecule SMILES: C[NH+](CCO)CC([O-])=O
Rotational constants A, B, C (GHz): 1.80841, 1.42479, 0.98736
Dipole moment mu (Debye): 4.6062
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1277.7843
Zero-point vibrational energy (Hartree): 0.170058
Internal energy at 0 K (Hartree): -477.438031
Internal energy at 298.15 K (Hartree): -477.428246
Enthalpy at 298.15 K (Hartree): -477.427302
Free energy at 298.15 K (Hartree): -477.472998
Heat capacity at 298.15 K (cal/mol K): 35.609
Atomization energy at 0 K (kcal/mol): -1834.5664871301
Atomization energy at 298.15 K (kcal/mol): -1846.20050399
Atomization enthalpy at 298.15 K (kcal/mol): -1857.462408013
Atomization free energy at 298.15 K (kcal/mol): -1699.748061007