Molecule SMILES: C#CCCC#CCC#C
Rotational constants A, B, C (GHz): 5.72593, 0.49446, 0.46836
Dipole moment mu (Debye): 0.4968
Isotropic polarizability alpha (Bohr^3): 89.65
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 2249.4056
Zero-point vibrational energy (Hartree): 0.131964
Internal energy at 0 K (Hartree): -347.457523
Internal energy at 298.15 K (Hartree): -347.447091
Enthalpy at 298.15 K (Hartree): -347.446147
Free energy at 298.15 K (Hartree): -347.496038
Heat capacity at 298.15 K (cal/mol K): 36.266
Atomization energy at 0 K (kcal/mol): -1778.605862019
Atomization energy at 298.15 K (kcal/mol): -1787.1707323601
Atomization enthalpy at 298.15 K (kcal/mol): -1796.653648368
Atomization free energy at 298.15 K (kcal/mol): -1667.1464584211