Molecule SMILES: COC(C#C)C(C)C#C
Rotational constants A, B, C (GHz): 2.24769, 1.2043, 0.93727
Dipole moment mu (Debye): 1.1748
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1327.5714
Zero-point vibrational energy (Hartree): 0.154545
Internal energy at 0 K (Hartree): -385.808842
Internal energy at 298.15 K (Hartree): -385.798147
Enthalpy at 298.15 K (Hartree): -385.797203
Free energy at 298.15 K (Hartree): -385.844511
Heat capacity at 298.15 K (cal/mol K): 38.413
Atomization energy at 0 K (kcal/mol): -1862.0432237131
Atomization energy at 298.15 K (kcal/mol): -1872.2195371661
Atomization enthalpy at 298.15 K (kcal/mol): -1882.888445184
Atomization free energy at 298.15 K (kcal/mol): -1735.1709440571