Molecule SMILES: CC(=O)OCC(=O)NC
Rotational constants A, B, C (GHz): 3.88677, 0.85163, 0.8453
Dipole moment mu (Debye): 2.9436
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1469.392
Zero-point vibrational energy (Hartree): 0.144974
Internal energy at 0 K (Hartree): -476.289597
Internal energy at 298.15 K (Hartree): -476.278999
Enthalpy at 298.15 K (Hartree): -476.278055
Free energy at 298.15 K (Hartree): -476.327385
Heat capacity at 298.15 K (cal/mol K): 35.223
Atomization energy at 0 K (kcal/mol): -1741.7654361381
Atomization energy at 298.15 K (kcal/mol): -1751.112182693
Atomization enthalpy at 298.15 K (kcal/mol): -1761.188094706
Atomization free energy at 298.15 K (kcal/mol): -1622.088174676