Molecule SMILES: CC1(CC(C1)C#C)C#C
Rotational constants A, B, C (GHz): 3.26938, 0.99342, 0.87179
Dipole moment mu (Debye): 0.655
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1375.0745
Zero-point vibrational energy (Hartree): 0.156407
Internal energy at 0 K (Hartree): -348.681674
Internal energy at 298.15 K (Hartree): -348.672184
Enthalpy at 298.15 K (Hartree): -348.67124
Free energy at 298.15 K (Hartree): -348.715663
Heat capacity at 298.15 K (cal/mol K): 36.474
Atomization energy at 0 K (kcal/mol): -1918.920011964
Atomization energy at 298.15 K (kcal/mol): -1929.8531012711
Atomization enthalpy at 298.15 K (kcal/mol): -1940.522009289
Atomization free energy at 298.15 K (kcal/mol): -1791.2495408601