Molecule SMILES: COCC(CC#C)C#C
Rotational constants A, B, C (GHz): 3.13708, 0.82999, 0.6932
Dipole moment mu (Debye): 1.6881
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1636.572
Zero-point vibrational energy (Hartree): 0.154723
Internal energy at 0 K (Hartree): -385.806486
Internal energy at 298.15 K (Hartree): -385.795721
Enthalpy at 298.15 K (Hartree): -385.794777
Free energy at 298.15 K (Hartree): -385.843073
Heat capacity at 298.15 K (cal/mol K): 37.797
Atomization energy at 0 K (kcal/mol): -1860.5648125091
Atomization energy at 298.15 K (kcal/mol): -1870.697200332
Atomization enthalpy at 298.15 K (kcal/mol): -1881.36610835
Atomization free energy at 298.15 K (kcal/mol): -1734.2685861151