Molecule SMILES: CC#CCCC#C
Rotational constants A, B, C (GHz): 19.38515, 0.84991, 0.82666
Dipole moment mu (Debye): 0.857
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1344.9928
Zero-point vibrational energy (Hartree): 0.122228
Internal energy at 0 K (Hartree): -271.330291
Internal energy at 298.15 K (Hartree): -271.321533
Enthalpy at 298.15 K (Hartree): -271.320589
Free energy at 298.15 K (Hartree): -271.365191
Heat capacity at 298.15 K (cal/mol K): 29.266
Atomization energy at 0 K (kcal/mol): -1506.462738827
Atomization energy at 298.15 K (kcal/mol): -1514.299698728
Atomization enthalpy at 298.15 K (kcal/mol): -1522.597877744
Atomization free energy at 298.15 K (kcal/mol): -1410.989127004