Molecule SMILES: COC(C[NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 2.15794, 1.27563, 0.96788
Dipole moment mu (Debye): 10.1232
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1284.7794
Zero-point vibrational energy (Hartree): 0.167609
Internal energy at 0 K (Hartree): -477.366379
Internal energy at 298.15 K (Hartree): -477.356404
Enthalpy at 298.15 K (Hartree): -477.355459
Free energy at 298.15 K (Hartree): -477.401854
Heat capacity at 298.15 K (cal/mol K): 35.804
Atomization energy at 0 K (kcal/mol): -1789.6042122621
Atomization energy at 298.15 K (kcal/mol): -1801.1190024121
Atomization enthalpy at 298.15 K (kcal/mol): -1812.380278926
Atomization free energy at 298.15 K (kcal/mol): -1655.104560711