Molecule SMILES: CCCC#CC#CCC
Rotational constants A, B, C (GHz): 10.84208, 0.37466, 0.36623
Dipole moment mu (Debye): 0.1306
Isotropic polarizability alpha (Bohr^3): 110.27
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 3045.0837
Zero-point vibrational energy (Hartree): 0.180382
Internal energy at 0 K (Hartree): -349.928492
Internal energy at 298.15 K (Hartree): -349.917295
Enthalpy at 298.15 K (Hartree): -349.916351
Free energy at 298.15 K (Hartree): -349.966631
Heat capacity at 298.15 K (cal/mol K): 38.49
Atomization energy at 0 K (kcal/mol): -2073.457908412
Atomization energy at 298.15 K (kcal/mol): -2085.0969453441
Atomization enthalpy at 298.15 K (kcal/mol): -2096.951845372
Atomization free energy at 298.15 K (kcal/mol): -1935.0206378861