Molecule SMILES: CCC#CCCC#CC
Rotational constants A, B, C (GHz): 9.61703, 0.39097, 0.3905
Dipole moment mu (Debye): 0.0771
Isotropic polarizability alpha (Bohr^3): 99.31
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 2854.6359
Zero-point vibrational energy (Hartree): 0.17939
Internal energy at 0 K (Hartree): -349.917884
Internal energy at 298.15 K (Hartree): -349.906106
Enthalpy at 298.15 K (Hartree): -349.905162
Free energy at 298.15 K (Hartree): -349.959955
Heat capacity at 298.15 K (cal/mol K): 38.968
Atomization energy at 0 K (kcal/mol): -2066.8012929401
Atomization energy at 298.15 K (kcal/mol): -2078.0757471431
Atomization enthalpy at 298.15 K (kcal/mol): -2089.930647171
Atomization free energy at 298.15 K (kcal/mol): -1930.831387802