Molecule SMILES: C#CC1CC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.47878, 1.31381, 1.01985
Dipole moment mu (Debye): 0.6847
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1182.9341
Zero-point vibrational energy (Hartree): 0.108155
Internal energy at 0 K (Hartree): -346.232969
Internal energy at 298.15 K (Hartree): -346.223732
Enthalpy at 298.15 K (Hartree): -346.222788
Free energy at 298.15 K (Hartree): -346.266607
Heat capacity at 298.15 K (cal/mol K): 34.88
Atomization energy at 0 K (kcal/mol): -1638.0388259471
Atomization energy at 298.15 K (kcal/mol): -1645.5764640551
Atomization enthalpy at 298.15 K (kcal/mol): -1653.873388053
Atomization free energy at 298.15 K (kcal/mol): -1536.8900227281