Molecule SMILES: CC#CC1CC1C#CC
Rotational constants A, B, C (GHz): 1.74149, 1.07689, 0.70443
Dipole moment mu (Debye): 0.4058
Isotropic polarizability alpha (Bohr^3): 94.54
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1654.0227
Zero-point vibrational energy (Hartree): 0.156313
Internal energy at 0 K (Hartree): -348.699308
Internal energy at 298.15 K (Hartree): -348.688464
Enthalpy at 298.15 K (Hartree): -348.68752
Free energy at 298.15 K (Hartree): -348.739217
Heat capacity at 298.15 K (cal/mol K): 36.54
Atomization energy at 0 K (kcal/mol): -1929.98550567
Atomization energy at 298.15 K (kcal/mol): -1940.0689477911
Atomization enthalpy at 298.15 K (kcal/mol): -1950.737855809
Atomization free energy at 298.15 K (kcal/mol): -1806.0298878461