Molecule SMILES: C#CCCCCCC#C
Rotational constants A, B, C (GHz): 8.74759, 0.42461, 0.41005
Dipole moment mu (Debye): 0.5241
Isotropic polarizability alpha (Bohr^3): 92.09
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 2553.9198
Zero-point vibrational energy (Hartree): 0.179172
Internal energy at 0 K (Hartree): -349.896418
Internal energy at 298.15 K (Hartree): -349.885515
Enthalpy at 298.15 K (Hartree): -349.884571
Free energy at 298.15 K (Hartree): -349.933394
Heat capacity at 298.15 K (cal/mol K): 38.891
Atomization energy at 0 K (kcal/mol): -2053.331184746
Atomization energy at 298.15 K (kcal/mol): -2065.1547093241
Atomization enthalpy at 298.15 K (kcal/mol): -2077.009609352
Atomization free energy at 298.15 K (kcal/mol): -1914.1641212531