Molecule SMILES: CC1CC(C1)C#CC#C
Rotational constants A, B, C (GHz): 7.92138, 0.5847, 0.57148
Dipole moment mu (Debye): 1.5491
Isotropic polarizability alpha (Bohr^3): 101.17
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1943.7283
Zero-point vibrational energy (Hartree): 0.157711
Internal energy at 0 K (Hartree): -348.698035
Internal energy at 298.15 K (Hartree): -348.688589
Enthalpy at 298.15 K (Hartree): -348.687644
Free energy at 298.15 K (Hartree): -348.732605
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1929.186686713
Atomization energy at 298.15 K (kcal/mol): -1940.1473864161
Atomization enthalpy at 298.15 K (kcal/mol): -1950.815666925
Atomization free energy at 298.15 K (kcal/mol): -1801.880798338