Molecule SMILES: CCC#CC(C#C)C#C
Rotational constants A, B, C (GHz): 2.53666, 0.78733, 0.63678
Dipole moment mu (Debye): 0.9453
Isotropic polarizability alpha (Bohr^3): 88.85
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1775.2307
Zero-point vibrational energy (Hartree): 0.131613
Internal energy at 0 K (Hartree): -347.44837
Internal energy at 298.15 K (Hartree): -347.437858
Enthalpy at 298.15 K (Hartree): -347.436914
Free energy at 298.15 K (Hartree): -347.48542
Heat capacity at 298.15 K (cal/mol K): 36.903
Atomization energy at 0 K (kcal/mol): -1772.8622721421
Atomization energy at 298.15 K (kcal/mol): -1781.3769417631
Atomization enthalpy at 298.15 K (kcal/mol): -1790.859857771
Atomization free energy at 298.15 K (kcal/mol): -1660.483567859