Molecule SMILES: CC(O)CNC(C)=O
Rotational constants A, B, C (GHz): 4.47339, 0.9758, 0.83878
Dipole moment mu (Debye): 3.1699
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1383.753
Zero-point vibrational energy (Hartree): 0.163361
Internal energy at 0 K (Hartree): -402.240726
Internal energy at 298.15 K (Hartree): -402.230773
Enthalpy at 298.15 K (Hartree): -402.229828
Free energy at 298.15 K (Hartree): -402.276843
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -1751.279727596
Atomization energy at 298.15 K (kcal/mol): -1761.9197702
Atomization enthalpy at 298.15 K (kcal/mol): -1772.588678218
Atomization free energy at 298.15 K (kcal/mol): -1626.5660789