Molecule SMILES: C#CC#CC1CC=CC1
Rotational constants A, B, C (GHz): 6.24072, 0.67977, 0.63815
Dipole moment mu (Debye): 1.2985
Isotropic polarizability alpha (Bohr^3): 97.05
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1708.9235
Zero-point vibrational energy (Hartree): 0.135524
Internal energy at 0 K (Hartree): -347.514902
Internal energy at 298.15 K (Hartree): -347.506323
Enthalpy at 298.15 K (Hartree): -347.505379
Free energy at 298.15 K (Hartree): -347.548758
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1814.61170093
Atomization energy at 298.15 K (kcal/mol): -1824.3393454481
Atomization enthalpy at 298.15 K (kcal/mol): -1833.822261456
Atomization free energy at 298.15 K (kcal/mol): -1700.2287329011