Molecule SMILES: C#CCCC(C#C)C#C
Rotational constants A, B, C (GHz): 2.64926, 0.86555, 0.68246
Dipole moment mu (Debye): 0.3147
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1599.0412
Zero-point vibrational energy (Hartree): 0.131412
Internal energy at 0 K (Hartree): -347.447781
Internal energy at 298.15 K (Hartree): -347.43762
Enthalpy at 298.15 K (Hartree): -347.436676
Free energy at 298.15 K (Hartree): -347.483313
Heat capacity at 298.15 K (cal/mol K): 36.913
Atomization energy at 0 K (kcal/mol): -1772.4926693411
Atomization energy at 298.15 K (kcal/mol): -1781.2275946211
Atomization enthalpy at 298.15 K (kcal/mol): -1790.710510629
Atomization free energy at 298.15 K (kcal/mol): -1659.1614063961