Molecule SMILES: C#CCCC1CC1C#C
Rotational constants A, B, C (GHz): 3.09481, 0.79337, 0.66978
Dipole moment mu (Debye): 1.0369
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1659.6988
Zero-point vibrational energy (Hartree): 0.156451
Internal energy at 0 K (Hartree): -348.677097
Internal energy at 298.15 K (Hartree): -348.667291
Enthalpy at 298.15 K (Hartree): -348.666347
Free energy at 298.15 K (Hartree): -348.712466
Heat capacity at 298.15 K (cal/mol K): 36.279
Atomization energy at 0 K (kcal/mol): -1916.047903271
Atomization energy at 298.15 K (kcal/mol): -1926.7826997341
Atomization enthalpy at 298.15 K (kcal/mol): -1937.451607752
Atomization free energy at 298.15 K (kcal/mol): -1789.2433945871