Molecule SMILES: CCC(O)CNC(C)=O
Rotational constants A, B, C (GHz): 3.98334, 0.66397, 0.60342
Dipole moment mu (Debye): 3.1716
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1911.4373
Zero-point vibrational energy (Hartree): 0.191675
Internal energy at 0 K (Hartree): -441.529347
Internal energy at 298.15 K (Hartree): -441.517952
Enthalpy at 298.15 K (Hartree): -441.517008
Free energy at 298.15 K (Hartree): -441.568388
Heat capacity at 298.15 K (cal/mol K): 39.531
Atomization energy at 0 K (kcal/mol): -2028.201331823
Atomization energy at 298.15 K (kcal/mol): -2040.60279219
Atomization enthalpy at 298.15 K (kcal/mol): -2053.050688223
Atomization free energy at 298.15 K (kcal/mol): -1882.824439266