Molecule SMILES: C#CC1(CC=CC1)C#C
Rotational constants A, B, C (GHz): 2.19695, 1.57313, 1.19873
Dipole moment mu (Debye): 0.7751
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1101.185
Zero-point vibrational energy (Hartree): 0.134026
Internal energy at 0 K (Hartree): -347.490589
Internal energy at 298.15 K (Hartree): -347.481914
Enthalpy at 298.15 K (Hartree): -347.48097
Free energy at 298.15 K (Hartree): -347.523748
Heat capacity at 298.15 K (cal/mol K): 33.437
Atomization energy at 0 K (kcal/mol): -1799.355074613
Atomization energy at 298.15 K (kcal/mol): -1809.0224782671
Atomization enthalpy at 298.15 K (kcal/mol): -1818.505394275
Atomization free energy at 298.15 K (kcal/mol): -1684.5347328111