Molecule SMILES: C#CC#CC1CCCC1
Rotational constants A, B, C (GHz): 6.10857, 0.64674, 0.60557
Dipole moment mu (Debye): 1.5108
Isotropic polarizability alpha (Bohr^3): 99.33
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1824.917
Zero-point vibrational energy (Hartree): 0.159428
Internal energy at 0 K (Hartree): -348.722578
Internal energy at 298.15 K (Hartree): -348.713354
Enthalpy at 298.15 K (Hartree): -348.712409
Free energy at 298.15 K (Hartree): -348.758443
Heat capacity at 298.15 K (cal/mol K): 33.718
Atomization energy at 0 K (kcal/mol): -1944.5876401
Atomization energy at 298.15 K (kcal/mol): -1955.6876468011
Atomization enthalpy at 298.15 K (kcal/mol): -1966.35592731
Atomization free energy at 298.15 K (kcal/mol): -1818.0943758801