Molecule SMILES: C(CO)C#CCC#N
Rotational constants A, B, C (GHz): 5.30403, 0.69996, 0.62555
Dipole moment mu (Debye): 2.5411
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1673.6619
Zero-point vibrational energy (Hartree): 0.117177
Internal energy at 0 K (Hartree): -362.640763
Internal energy at 298.15 K (Hartree): -362.631478
Enthalpy at 298.15 K (Hartree): -362.630534
Free energy at 298.15 K (Hartree): -362.677499
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1512.15863802
Atomization energy at 298.15 K (kcal/mol): -1519.664273169
Atomization enthalpy at 298.15 K (kcal/mol): -1527.961824676
Atomization free energy at 298.15 K (kcal/mol): -1414.8313646111