Molecule SMILES: CC#CCC#CCO
Rotational constants A, B, C (GHz): 5.61276, 0.62906, 0.58844
Dipole moment mu (Debye): 1.429
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1869.6309
Zero-point vibrational energy (Hartree): 0.127153
Internal energy at 0 K (Hartree): -346.538652
Internal energy at 298.15 K (Hartree): -346.528447
Enthalpy at 298.15 K (Hartree): -346.527503
Free energy at 298.15 K (Hartree): -346.577309
Heat capacity at 298.15 K (cal/mol K): 32.925
Atomization energy at 0 K (kcal/mol): -1596.6872378651
Atomization energy at 298.15 K (kcal/mol): -1604.5047449871
Atomization enthalpy at 298.15 K (kcal/mol): -1613.395292499
Atomization free energy at 298.15 K (kcal/mol): -1494.1880352781