Molecule SMILES: CC#CCCCCC#C
Rotational constants A, B, C (GHz): 10.17162, 0.40654, 0.39568
Dipole moment mu (Debye): 0.8247
Isotropic polarizability alpha (Bohr^3): 95.25
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 2697.2984
Zero-point vibrational energy (Hartree): 0.178901
Internal energy at 0 K (Hartree): -349.907567
Internal energy at 298.15 K (Hartree): -349.896058
Enthalpy at 298.15 K (Hartree): -349.895114
Free energy at 298.15 K (Hartree): -349.947461
Heat capacity at 298.15 K (cal/mol K): 39.085
Atomization energy at 0 K (kcal/mol): -2060.327282587
Atomization energy at 298.15 K (kcal/mol): -2071.7705367111
Atomization enthalpy at 298.15 K (kcal/mol): -2083.625436739
Atomization free energy at 298.15 K (kcal/mol): -1922.991290356