Molecule SMILES: CC(C(O)C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.8522, 1.07589, 0.92746
Dipole moment mu (Debye): 5.0231
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1275.4136
Zero-point vibrational energy (Hartree): 0.133885
Internal energy at 0 K (Hartree): -455.187776
Internal energy at 298.15 K (Hartree): -455.177462
Enthalpy at 298.15 K (Hartree): -455.176518
Free energy at 298.15 K (Hartree): -455.223573
Heat capacity at 298.15 K (cal/mol K): 36.094
Atomization energy at 0 K (kcal/mol): -1665.943523668
Atomization energy at 298.15 K (kcal/mol): -1674.5799300351
Atomization enthalpy at 298.15 K (kcal/mol): -1684.062846043
Atomization free energy at 298.15 K (kcal/mol): -1551.6502894261