Molecule SMILES: CC1CC(C#C)C1C#C
Rotational constants A, B, C (GHz): 2.38399, 1.37995, 0.99944
Dipole moment mu (Debye): 0.9685
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1235.0716
Zero-point vibrational energy (Hartree): 0.156661
Internal energy at 0 K (Hartree): -348.680274
Internal energy at 298.15 K (Hartree): -348.670769
Enthalpy at 298.15 K (Hartree): -348.669824
Free energy at 298.15 K (Hartree): -348.714353
Heat capacity at 298.15 K (cal/mol K): 36.053
Atomization energy at 0 K (kcal/mol): -1918.041499364
Atomization energy at 298.15 K (kcal/mol): -1928.9651760361
Atomization enthalpy at 298.15 K (kcal/mol): -1939.633456545
Atomization free energy at 298.15 K (kcal/mol): -1790.4275040701