Molecule SMILES: CC#CCCC#CC#C
Rotational constants A, B, C (GHz): 17.33464, 0.40872, 0.40228
Dipole moment mu (Debye): 1.3989
Isotropic polarizability alpha (Bohr^3): 102.42
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 2599.0959
Zero-point vibrational energy (Hartree): 0.132265
Internal energy at 0 K (Hartree): -347.483246
Internal energy at 298.15 K (Hartree): -347.472524
Enthalpy at 298.15 K (Hartree): -347.47158
Free energy at 298.15 K (Hartree): -347.521625
Heat capacity at 298.15 K (cal/mol K): 36.308
Atomization energy at 0 K (kcal/mol): -1794.7472760261
Atomization energy at 298.15 K (kcal/mol): -1803.1301687571
Atomization enthalpy at 298.15 K (kcal/mol): -1812.613084765
Atomization free energy at 298.15 K (kcal/mol): -1683.202531204