Molecule SMILES: C#CCCC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.88411, 0.91486, 0.76107
Dipole moment mu (Debye): 0.976
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1514.2139
Zero-point vibrational energy (Hartree): 0.156187
Internal energy at 0 K (Hartree): -348.677757
Internal energy at 298.15 K (Hartree): -348.667966
Enthalpy at 298.15 K (Hartree): -348.667022
Free energy at 298.15 K (Hartree): -348.712699
Heat capacity at 298.15 K (cal/mol K): 36.672
Atomization energy at 0 K (kcal/mol): -1916.462059211
Atomization energy at 298.15 K (kcal/mol): -1927.2062683091
Atomization enthalpy at 298.15 K (kcal/mol): -1937.875176327
Atomization free energy at 298.15 K (kcal/mol): -1789.389604184