Molecule SMILES: CC(=O)CNC(=O)OC
Rotational constants A, B, C (GHz): 4.92883, 0.70202, 0.62553
Dipole moment mu (Debye): 1.4594
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1764.1712
Zero-point vibrational energy (Hartree): 0.14434
Internal energy at 0 K (Hartree): -476.286606
Internal energy at 298.15 K (Hartree): -476.275833
Enthalpy at 298.15 K (Hartree): -476.274889
Free energy at 298.15 K (Hartree): -476.325678
Heat capacity at 298.15 K (cal/mol K): 35.313
Atomization energy at 0 K (kcal/mol): -1739.8885567191
Atomization energy at 298.15 K (kcal/mol): -1749.125489199
Atomization enthalpy at 298.15 K (kcal/mol): -1759.201401212
Atomization free energy at 298.15 K (kcal/mol): -1621.017016813