Molecule SMILES: CC(C)(C)CC#CC#C
Rotational constants A, B, C (GHz): 4.05342, 0.67313, 0.66442
Dipole moment mu (Debye): 1.1982
Isotropic polarizability alpha (Bohr^3): 101.21
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1792.9809
Zero-point vibrational energy (Hartree): 0.17838
Internal energy at 0 K (Hartree): -349.918983
Internal energy at 298.15 K (Hartree): -349.908167
Enthalpy at 298.15 K (Hartree): -349.907223
Free energy at 298.15 K (Hartree): -349.954588
Heat capacity at 298.15 K (cal/mol K): 40.373
Atomization energy at 0 K (kcal/mol): -2067.4909253311
Atomization energy at 298.15 K (kcal/mol): -2079.3690431921
Atomization enthalpy at 298.15 K (kcal/mol): -2091.22394322
Atomization free energy at 298.15 K (kcal/mol): -1927.4635469991