Molecule SMILES: CC#CCOCCC#C
Rotational constants A, B, C (GHz): 10.21666, 0.44093, 0.42718
Dipole moment mu (Debye): 1.1894
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 2497.3589
Zero-point vibrational energy (Hartree): 0.154901
Internal energy at 0 K (Hartree): -385.819792
Internal energy at 298.15 K (Hartree): -385.808582
Enthalpy at 298.15 K (Hartree): -385.807638
Free energy at 298.15 K (Hartree): -385.858913
Heat capacity at 298.15 K (cal/mol K): 37.334
Atomization energy at 0 K (kcal/mol): -1868.9144472631
Atomization energy at 298.15 K (kcal/mol): -1878.7675935811
Atomization enthalpy at 298.15 K (kcal/mol): -1889.436501599
Atomization free energy at 298.15 K (kcal/mol): -1744.208328675