Molecule SMILES: CCCCCC#CC#C
Rotational constants A, B, C (GHz): 9.01508, 0.40137, 0.38886
Dipole moment mu (Debye): 1.4534
Isotropic polarizability alpha (Bohr^3): 103.11
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 2757.9413
Zero-point vibrational energy (Hartree): 0.179545
Internal energy at 0 K (Hartree): -349.916426
Internal energy at 298.15 K (Hartree): -349.905422
Enthalpy at 298.15 K (Hartree): -349.904478
Free energy at 298.15 K (Hartree): -349.953775
Heat capacity at 298.15 K (cal/mol K): 38.802
Atomization energy at 0 K (kcal/mol): -2065.886384818
Atomization energy at 298.15 K (kcal/mol): -2077.6465309871
Atomization enthalpy at 298.15 K (kcal/mol): -2089.501431015
Atomization free energy at 298.15 K (kcal/mol): -1926.9533821821