Molecule SMILES: CC#CC(C)OCC#C
Rotational constants A, B, C (GHz): 3.05369, 0.6818, 0.57869
Dipole moment mu (Debye): 1.3211
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1926.3076
Zero-point vibrational energy (Hartree): 0.154094
Internal energy at 0 K (Hartree): -385.816287
Internal energy at 298.15 K (Hartree): -385.804986
Enthalpy at 298.15 K (Hartree): -385.804042
Free energy at 298.15 K (Hartree): -385.855789
Heat capacity at 298.15 K (cal/mol K): 38.187
Atomization energy at 0 K (kcal/mol): -1866.715028218
Atomization energy at 298.15 K (kcal/mol): -1876.5110712171
Atomization enthalpy at 298.15 K (kcal/mol): -1887.179979235
Atomization free energy at 298.15 K (kcal/mol): -1742.2479905591