Molecule SMILES: C#CCC#CC#CC#C
Rotational constants A, B, C (GHz): 9.44461, 0.45643, 0.43655
Dipole moment mu (Debye): 0.8819
Isotropic polarizability alpha (Bohr^3): 111.97
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 2322.8724
Zero-point vibrational energy (Hartree): 0.085744
Internal energy at 0 K (Hartree): -345.043354
Internal energy at 298.15 K (Hartree): -345.033981
Enthalpy at 298.15 K (Hartree): -345.033037
Free energy at 298.15 K (Hartree): -345.078232
Heat capacity at 298.15 K (cal/mol K): 33.135
Atomization energy at 0 K (kcal/mol): -1519.3963268261
Atomization energy at 298.15 K (kcal/mol): -1525.0715182221
Atomization enthalpy at 298.15 K (kcal/mol): -1532.18245021
Atomization free energy at 298.15 K (kcal/mol): -1432.3965965391