Molecule SMILES: CCCC#CCCC
Rotational constants A, B, C (GHz): 12.15676, 0.51632, 0.50452
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 89.46
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 2290.282
Zero-point vibrational energy (Hartree): 0.198334
Internal energy at 0 K (Hartree): -313.062302
Internal energy at 298.15 K (Hartree): -313.051639
Enthalpy at 298.15 K (Hartree): -313.050695
Free energy at 298.15 K (Hartree): -313.100308
Heat capacity at 298.15 K (cal/mol K): 36.574
Atomization energy at 0 K (kcal/mol): -2060.930318736
Atomization energy at 298.15 K (kcal/mol): -2073.7923707091
Atomization enthalpy at 298.15 K (kcal/mol): -2086.240894251
Atomization free energy at 298.15 K (kcal/mol): -1918.165746146