Molecule SMILES: CC(N)(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.94474, 1.52256, 1.42284
Dipole moment mu (Debye): 4.9284
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 981.2842
Zero-point vibrational energy (Hartree): 0.154385
Internal energy at 0 K (Hartree): -418.290159
Internal energy at 298.15 K (Hartree): -418.281242
Enthalpy at 298.15 K (Hartree): -418.280298
Free energy at 298.15 K (Hartree): -418.323271
Heat capacity at 298.15 K (cal/mol K): 33.166
Atomization energy at 0 K (kcal/mol): -1633.6952086491
Atomization energy at 298.15 K (kcal/mol): -1644.0961703241
Atomization enthalpy at 298.15 K (kcal/mol): -1654.172709846
Atomization free energy at 298.15 K (kcal/mol): -1513.473269375