Molecule SMILES: CC(=O)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.49549, 1.52635, 1.2698
Dipole moment mu (Debye): 2.4927
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 995.7909
Zero-point vibrational energy (Hartree): 0.141055
Internal energy at 0 K (Hartree): -400.989388
Internal energy at 298.15 K (Hartree): -400.98095
Enthalpy at 298.15 K (Hartree): -400.980006
Free energy at 298.15 K (Hartree): -401.02276
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1593.9054904681
Atomization energy at 298.15 K (kcal/mol): -1603.719103719
Atomization enthalpy at 298.15 K (kcal/mol): -1613.202647236
Atomization free energy at 298.15 K (kcal/mol): -1480.840291339