Molecule SMILES: CC1(CCC1C#C)C#C
Rotational constants A, B, C (GHz): 2.27368, 1.33373, 1.10741
Dipole moment mu (Debye): 0.7156
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1201.75
Zero-point vibrational energy (Hartree): 0.156399
Internal energy at 0 K (Hartree): -348.681915
Internal energy at 298.15 K (Hartree): -348.672384
Enthalpy at 298.15 K (Hartree): -348.671439
Free energy at 298.15 K (Hartree): -348.715778
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -1919.071241633
Atomization energy at 298.15 K (kcal/mol): -1929.9786030711
Atomization enthalpy at 298.15 K (kcal/mol): -1940.64688358
Atomization free energy at 298.15 K (kcal/mol): -1791.3217043951