Molecule SMILES: CC(=O)NCCOC=O
Rotational constants A, B, C (GHz): 2.43691, 0.97833, 0.80779
Dipole moment mu (Debye): 2.7239
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1446.105
Zero-point vibrational energy (Hartree): 0.145365
Internal energy at 0 K (Hartree): -476.279946
Internal energy at 298.15 K (Hartree): -476.269545
Enthalpy at 298.15 K (Hartree): -476.268601
Free energy at 298.15 K (Hartree): -476.31833
Heat capacity at 298.15 K (cal/mol K): 34.511
Atomization energy at 0 K (kcal/mol): -1735.709346779
Atomization energy at 298.15 K (kcal/mol): -1745.179712607
Atomization enthalpy at 298.15 K (kcal/mol): -1755.25562462
Atomization free energy at 298.15 K (kcal/mol): -1616.406080681