Molecule SMILES: CC#CC#C
Rotational constants A, B, C (GHz): 160.02654, 2.04896, 2.04896
Dipole moment mu (Debye): 1.1881
Isotropic polarizability alpha (Bohr^3): 54.54
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 576.5936
Zero-point vibrational energy (Hartree): 0.065688
Internal energy at 0 K (Hartree): -192.762455
Internal energy at 298.15 K (Hartree): -192.756657
Enthalpy at 298.15 K (Hartree): -192.755713
Free energy at 298.15 K (Hartree): -192.790147
Heat capacity at 298.15 K (cal/mol K): 19.382
Atomization energy at 0 K (kcal/mol): -958.521880027
Atomization energy at 298.15 K (kcal/mol): -962.883695086
Atomization enthalpy at 298.15 K (kcal/mol): -967.62515309
Atomization free energy at 298.15 K (kcal/mol): -903.521343686