Molecule SMILES: CCCCCCC#CC
Rotational constants A, B, C (GHz): 7.49331, 0.3753, 0.36299
Dipole moment mu (Debye): 0.1467
Isotropic polarizability alpha (Bohr^3): 100.15
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 3067.793
Zero-point vibrational energy (Hartree): 0.226295
Internal energy at 0 K (Hartree): -352.351013
Internal energy at 298.15 K (Hartree): -352.338778
Enthalpy at 298.15 K (Hartree): -352.337834
Free energy at 298.15 K (Hartree): -352.391262
Heat capacity at 298.15 K (cal/mol K): 41.609
Atomization energy at 0 K (kcal/mol): -2337.9083987731
Atomization energy at 298.15 K (kcal/mol): -2352.4502923391
Atomization enthalpy at 298.15 K (kcal/mol): -2366.677176387
Atomization free energy at 298.15 K (kcal/mol): -2174.053248693