Molecule SMILES: CC(C)CCC#CC#C
Rotational constants A, B, C (GHz): 5.52095, 0.49034, 0.46581
Dipole moment mu (Debye): 1.4878
Isotropic polarizability alpha (Bohr^3): 102.71
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 2351.5834
Zero-point vibrational energy (Hartree): 0.179285
Internal energy at 0 K (Hartree): -349.916138
Internal energy at 298.15 K (Hartree): -349.905239
Enthalpy at 298.15 K (Hartree): -349.904295
Free energy at 298.15 K (Hartree): -349.952833
Heat capacity at 298.15 K (cal/mol K): 39.351
Atomization energy at 0 K (kcal/mol): -2065.705662226
Atomization energy at 298.15 K (kcal/mol): -2077.5316968401
Atomization enthalpy at 298.15 K (kcal/mol): -2089.386596868
Atomization free energy at 298.15 K (kcal/mol): -1926.3622687041