Molecule SMILES: C#CC1COCC1C#C
Rotational constants A, B, C (GHz): 2.08526, 1.66022, 1.00699
Dipole moment mu (Debye): 0.5373
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1160.7112
Zero-point vibrational energy (Hartree): 0.134796
Internal energy at 0 K (Hartree): -384.61906
Internal energy at 298.15 K (Hartree): -384.610284
Enthalpy at 298.15 K (Hartree): -384.609339
Free energy at 298.15 K (Hartree): -384.653617
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1743.295930589
Atomization energy at 298.15 K (kcal/mol): -1752.899328325
Atomization enthalpy at 298.15 K (kcal/mol): -1762.381616824
Atomization free energy at 298.15 K (kcal/mol): -1629.096822697