Molecule SMILES: COCCC(O)C#N
Rotational constants A, B, C (GHz): 5.63369, 0.81608, 0.73931
Dipole moment mu (Debye): 3.7689
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1484.3179
Zero-point vibrational energy (Hartree): 0.140041
Internal energy at 0 K (Hartree): -400.992632
Internal energy at 298.15 K (Hartree): -400.983142
Enthalpy at 298.15 K (Hartree): -400.982198
Free energy at 298.15 K (Hartree): -401.027698
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1595.9411296641
Atomization energy at 298.15 K (kcal/mol): -1605.094603447
Atomization enthalpy at 298.15 K (kcal/mol): -1614.578146964
Atomization free energy at 298.15 K (kcal/mol): -1483.9389307811