Molecule SMILES: CC(CO)CNC(C)=O
Rotational constants A, B, C (GHz): 4.18268, 0.65754, 0.65013
Dipole moment mu (Debye): 2.9281
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1816.5827
Zero-point vibrational energy (Hartree): 0.191528
Internal energy at 0 K (Hartree): -441.521183
Internal energy at 298.15 K (Hartree): -441.509602
Enthalpy at 298.15 K (Hartree): -441.508658
Free energy at 298.15 K (Hartree): -441.560007
Heat capacity at 298.15 K (cal/mol K): 39.808
Atomization energy at 0 K (kcal/mol): -2023.0783483471
Atomization energy at 298.15 K (kcal/mol): -2035.36309204
Atomization enthalpy at 298.15 K (kcal/mol): -2047.810988073
Atomization free energy at 298.15 K (kcal/mol): -1877.565286337