Molecule SMILES: CC(CC#C)OCC#C
Rotational constants A, B, C (GHz): 2.13692, 0.97998, 0.71486
Dipole moment mu (Debye): 1.5908
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1584.4049
Zero-point vibrational energy (Hartree): 0.154192
Internal energy at 0 K (Hartree): -385.809975
Internal energy at 298.15 K (Hartree): -385.799261
Enthalpy at 298.15 K (Hartree): -385.798317
Free energy at 298.15 K (Hartree): -385.846902
Heat capacity at 298.15 K (cal/mol K): 38.074
Atomization energy at 0 K (kcal/mol): -1862.7541914101
Atomization energy at 298.15 K (kcal/mol): -1872.9185821921
Atomization enthalpy at 298.15 K (kcal/mol): -1883.58749021
Atomization free energy at 298.15 K (kcal/mol): -1736.6713180761