Molecule SMILES: C#CC1CCC(C1)C#C
Rotational constants A, B, C (GHz): 4.31722, 0.89003, 0.77703
Dipole moment mu (Debye): 0.501
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1453.1153
Zero-point vibrational energy (Hartree): 0.158524
Internal energy at 0 K (Hartree): -348.704176
Internal energy at 298.15 K (Hartree): -348.695069
Enthalpy at 298.15 K (Hartree): -348.694124
Free energy at 298.15 K (Hartree): -348.739355
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -1933.0402194821
Atomization energy at 298.15 K (kcal/mol): -1944.2136447361
Atomization enthalpy at 298.15 K (kcal/mol): -1954.881925245
Atomization free energy at 298.15 K (kcal/mol): -1806.116484088