Molecule SMILES: C#CC1CC=C(C1)C#C
Rotational constants A, B, C (GHz): 4.72882, 0.89388, 0.77796
Dipole moment mu (Debye): 0.3967
Isotropic polarizability alpha (Bohr^3): 91.03
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1422.5198
Zero-point vibrational energy (Hartree): 0.13465
Internal energy at 0 K (Hartree): -347.506975
Internal energy at 298.15 K (Hartree): -347.4983
Enthalpy at 298.15 K (Hartree): -347.497356
Free energy at 298.15 K (Hartree): -347.540372
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1809.6374370871
Atomization energy at 298.15 K (kcal/mol): -1819.304840741
Atomization enthalpy at 298.15 K (kcal/mol): -1828.787756749
Atomization free energy at 298.15 K (kcal/mol): -1694.9664424271