Molecule SMILES: C#CCCC#CCO
Rotational constants A, B, C (GHz): 10.84896, 0.58754, 0.57668
Dipole moment mu (Debye): 1.711
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1855.0896
Zero-point vibrational energy (Hartree): 0.127352
Internal energy at 0 K (Hartree): -346.532644
Internal energy at 298.15 K (Hartree): -346.52295
Enthalpy at 298.15 K (Hartree): -346.522005
Free energy at 298.15 K (Hartree): -346.569124
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1592.917163793
Atomization energy at 298.15 K (kcal/mol): -1601.055328014
Atomization enthalpy at 298.15 K (kcal/mol): -1609.945248017
Atomization free energy at 298.15 K (kcal/mol): -1489.051874113