Molecule SMILES: CC#CCC#C
Rotational constants A, B, C (GHz): 12.46112, 1.50218, 1.36312
Dipole moment mu (Debye): 0.7462
Isotropic polarizability alpha (Bohr^3): 59.23
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 849.0499
Zero-point vibrational energy (Hartree): 0.093655
Internal energy at 0 K (Hartree): -232.036378
Internal energy at 298.15 K (Hartree): -232.028964
Enthalpy at 298.15 K (Hartree): -232.028019
Free energy at 298.15 K (Hartree): -232.069081
Heat capacity at 298.15 K (cal/mol K): 24.454
Atomization energy at 0 K (kcal/mol): -1226.220356972
Atomization energy at 298.15 K (kcal/mol): -1232.234403228
Atomization enthalpy at 298.15 K (kcal/mol): -1238.753594229
Atomization free energy at 298.15 K (kcal/mol): -1151.866188053