Molecule SMILES: CC1C(CC1C#C)C#C
Rotational constants A, B, C (GHz): 3.29393, 1.04294, 0.89362
Dipole moment mu (Debye): 0.4026
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1335.3681
Zero-point vibrational energy (Hartree): 0.156749
Internal energy at 0 K (Hartree): -348.682846
Internal energy at 298.15 K (Hartree): -348.673323
Enthalpy at 298.15 K (Hartree): -348.672379
Free energy at 298.15 K (Hartree): -348.717041
Heat capacity at 298.15 K (cal/mol K): 36.038
Atomization energy at 0 K (kcal/mol): -1919.655452512
Atomization energy at 298.15 K (kcal/mol): -1930.5678340221
Atomization enthalpy at 298.15 K (kcal/mol): -1941.23674204
Atomization free energy at 298.15 K (kcal/mol): -1792.1142482621