Molecule SMILES: CC(CC(N)=O)OC=O
Rotational constants A, B, C (GHz): 1.93378, 1.23195, 0.86901
Dipole moment mu (Debye): 5.2453
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1362.0351
Zero-point vibrational energy (Hartree): 0.144966
Internal energy at 0 K (Hartree): -476.287906
Internal energy at 298.15 K (Hartree): -476.277633
Enthalpy at 298.15 K (Hartree): -476.276689
Free energy at 298.15 K (Hartree): -476.324376
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1740.7043184191
Atomization energy at 298.15 K (kcal/mol): -1750.255005399
Atomization enthalpy at 298.15 K (kcal/mol): -1760.330917412
Atomization free energy at 298.15 K (kcal/mol): -1620.200000095