Molecule SMILES: C(CC(=O)N)COC=O
Rotational constants A, B, C (GHz): 5.41404, 0.52874, 0.49463
Dipole moment mu (Debye): 6.8647
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 2095.9911
Zero-point vibrational energy (Hartree): 0.145219
Internal energy at 0 K (Hartree): -476.279888
Internal energy at 298.15 K (Hartree): -476.269281
Enthalpy at 298.15 K (Hartree): -476.268336
Free energy at 298.15 K (Hartree): -476.318465
Heat capacity at 298.15 K (cal/mol K): 34.996
Atomization energy at 0 K (kcal/mol): -1735.6729512571
Atomization energy at 298.15 K (kcal/mol): -1745.014050231
Atomization enthalpy at 298.15 K (kcal/mol): -1755.089334735
Atomization free energy at 298.15 K (kcal/mol): -1616.4907943961