Molecule SMILES: C#CCC(CC#C)C#C
Rotational constants A, B, C (GHz): 3.15665, 0.90086, 0.75962
Dipole moment mu (Debye): 0.6444
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1482.6699
Zero-point vibrational energy (Hartree): 0.131173
Internal energy at 0 K (Hartree): -347.449867
Internal energy at 298.15 K (Hartree): -347.439674
Enthalpy at 298.15 K (Hartree): -347.43873
Free energy at 298.15 K (Hartree): -347.485394
Heat capacity at 298.15 K (cal/mol K): 36.991
Atomization energy at 0 K (kcal/mol): -1773.801653115
Atomization energy at 298.15 K (kcal/mol): -1782.5164981071
Atomization enthalpy at 298.15 K (kcal/mol): -1791.999414115
Atomization free energy at 298.15 K (kcal/mol): -1660.467252625