Molecule SMILES: CC(C#C)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 1.77688, 1.63679, 1.28229
Dipole moment mu (Debye): 1.3596
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1079.2135
Zero-point vibrational energy (Hartree): 0.109672
Internal energy at 0 K (Hartree): -416.815419
Internal energy at 298.15 K (Hartree): -416.8056
Enthalpy at 298.15 K (Hartree): -416.804656
Free energy at 298.15 K (Hartree): -416.850315
Heat capacity at 298.15 K (cal/mol K): 35.153
Atomization energy at 0 K (kcal/mol): -1569.3046276321
Atomization energy at 298.15 K (kcal/mol): -1576.4751729751
Atomization enthalpy at 298.15 K (kcal/mol): -1584.7720969731
Atomization free energy at 298.15 K (kcal/mol): -1468.0729932251