Molecule SMILES: OCCC(CC#C)C#C
Rotational constants A, B, C (GHz): 3.09465, 0.78788, 0.66016
Dipole moment mu (Debye): 1.1824
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1673.6621
Zero-point vibrational energy (Hartree): 0.155266
Internal energy at 0 K (Hartree): -385.815411
Internal energy at 298.15 K (Hartree): -385.804667
Enthalpy at 298.15 K (Hartree): -385.803723
Free energy at 298.15 K (Hartree): -385.851763
Heat capacity at 298.15 K (cal/mol K): 38.285
Atomization energy at 0 K (kcal/mol): -1866.165330334
Atomization energy at 298.15 K (kcal/mol): -1876.310895846
Atomization enthalpy at 298.15 K (kcal/mol): -1886.979803864
Atomization free energy at 298.15 K (kcal/mol): -1739.7216393251