Molecule SMILES: COC(CC#C)CC#C
Rotational constants A, B, C (GHz): 3.26065, 0.91626, 0.76605
Dipole moment mu (Debye): 0.8542
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1484.904
Zero-point vibrational energy (Hartree): 0.154433
Internal energy at 0 K (Hartree): -385.810181
Internal energy at 298.15 K (Hartree): -385.799343
Enthalpy at 298.15 K (Hartree): -385.798399
Free energy at 298.15 K (Hartree): -385.847051
Heat capacity at 298.15 K (cal/mol K): 38.127
Atomization energy at 0 K (kcal/mol): -1862.883458264
Atomization energy at 298.15 K (kcal/mol): -1872.9700379301
Atomization enthalpy at 298.15 K (kcal/mol): -1883.638945948
Atomization free energy at 298.15 K (kcal/mol): -1736.764816917