Molecule SMILES: CC(C)NC(=O)C(C)O
Rotational constants A, B, C (GHz): 3.03096, 0.84121, 0.76702
Dipole moment mu (Debye): 4.2345
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1617.8228
Zero-point vibrational energy (Hartree): 0.191635
Internal energy at 0 K (Hartree): -441.53331
Internal energy at 298.15 K (Hartree): -441.522225
Enthalpy at 298.15 K (Hartree): -441.521281
Free energy at 298.15 K (Hartree): -441.570784
Heat capacity at 298.15 K (cal/mol K): 39.793
Atomization energy at 0 K (kcal/mol): -2030.68814999
Atomization energy at 298.15 K (kcal/mol): -2043.284138147
Atomization enthalpy at 298.15 K (kcal/mol): -2055.73203418
Atomization free energy at 298.15 K (kcal/mol): -1884.32795083