Molecule SMILES: CC#CCCC#CCO
Rotational constants A, B, C (GHz): 9.97144, 0.38891, 0.38523
Dipole moment mu (Debye): 1.2255
Isotropic polarizability alpha (Bohr^3): 92.13
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 2784.7221
Zero-point vibrational energy (Hartree): 0.155674
Internal energy at 0 K (Hartree): -385.832471
Internal energy at 298.15 K (Hartree): -385.820889
Enthalpy at 298.15 K (Hartree): -385.819945
Free energy at 298.15 K (Hartree): -385.87358
Heat capacity at 298.15 K (cal/mol K): 37.737
Atomization energy at 0 K (kcal/mol): -1876.8706338741
Atomization energy at 298.15 K (kcal/mol): -1886.4903468441
Atomization enthalpy at 298.15 K (kcal/mol): -1897.159254862
Atomization free energy at 298.15 K (kcal/mol): -1753.4120031781