Molecule SMILES: CC#CC#CCCCO
Rotational constants A, B, C (GHz): 8.29883, 0.38024, 0.36689
Dipole moment mu (Debye): 1.2399
Isotropic polarizability alpha (Bohr^3): 101.31
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 2898.6867
Zero-point vibrational energy (Hartree): 0.15631
Internal energy at 0 K (Hartree): -385.848383
Internal energy at 298.15 K (Hartree): -385.837121
Enthalpy at 298.15 K (Hartree): -385.836177
Free energy at 298.15 K (Hartree): -385.888246
Heat capacity at 298.15 K (cal/mol K): 37.425
Atomization energy at 0 K (kcal/mol): -1886.8555570821
Atomization energy at 298.15 K (kcal/mol): -1896.6760729321
Atomization enthalpy at 298.15 K (kcal/mol): -1907.34498095
Atomization free energy at 298.15 K (kcal/mol): -1762.6150501721