Molecule SMILES: CC#CCC#CC#CC
Rotational constants A, B, C (GHz): 4.61076, 0.45339, 0.41599
Dipole moment mu (Debye): 0.4077
Isotropic polarizability alpha (Bohr^3): 104.86
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 2593.8216
Zero-point vibrational energy (Hartree): 0.132279
Internal energy at 0 K (Hartree): -347.490654
Internal energy at 298.15 K (Hartree): -347.479466
Enthalpy at 298.15 K (Hartree): -347.478522
Free energy at 298.15 K (Hartree): -347.535399
Heat capacity at 298.15 K (cal/mol K): 36.268
Atomization energy at 0 K (kcal/mol): -1799.395862698
Atomization energy at 298.15 K (kcal/mol): -1807.4863362351
Atomization enthalpy at 298.15 K (kcal/mol): -1816.969252243
Atomization free energy at 298.15 K (kcal/mol): -1691.84584017