Molecule SMILES: C#CC1CC=CC1C#C
Rotational constants A, B, C (GHz): 2.11791, 1.70464, 1.07801
Dipole moment mu (Debye): 0.9168
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1128.4687
Zero-point vibrational energy (Hartree): 0.134558
Internal energy at 0 K (Hartree): -347.49279
Internal energy at 298.15 K (Hartree): -347.484174
Enthalpy at 298.15 K (Hartree): -347.48323
Free energy at 298.15 K (Hartree): -347.526084
Heat capacity at 298.15 K (cal/mol K): 32.927
Atomization energy at 0 K (kcal/mol): -1800.7362219221
Atomization energy at 298.15 K (kcal/mol): -1810.4406486071
Atomization enthalpy at 298.15 K (kcal/mol): -1819.923564615
Atomization free energy at 298.15 K (kcal/mol): -1686.0005938351