Molecule SMILES: CC(CC#CC#C)C#C
Rotational constants A, B, C (GHz): 6.31922, 0.5873, 0.55182
Dipole moment mu (Debye): 0.4991
Isotropic polarizability alpha (Bohr^3): 98.21
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1923.6896
Zero-point vibrational energy (Hartree): 0.132038
Internal energy at 0 K (Hartree): -347.472768
Internal energy at 298.15 K (Hartree): -347.462618
Enthalpy at 298.15 K (Hartree): -347.461674
Free energy at 298.15 K (Hartree): -347.508265
Heat capacity at 298.15 K (cal/mol K): 36.732
Atomization energy at 0 K (kcal/mol): -1788.172236724
Atomization energy at 298.15 K (kcal/mol): -1796.9140646031
Atomization enthalpy at 298.15 K (kcal/mol): -1806.396980611
Atomization free energy at 298.15 K (kcal/mol): -1674.8190109641