Molecule SMILES: C#CCC1CCC1C#C
Rotational constants A, B, C (GHz): 2.76137, 1.07981, 0.83642
Dipole moment mu (Debye): 0.6873
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1380.272
Zero-point vibrational energy (Hartree): 0.157195
Internal energy at 0 K (Hartree): -348.678095
Internal energy at 298.15 K (Hartree): -348.668725
Enthalpy at 298.15 K (Hartree): -348.667781
Free energy at 298.15 K (Hartree): -348.712494
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -1916.674157253
Atomization energy at 298.15 K (kcal/mol): -1927.6825476401
Atomization enthalpy at 298.15 K (kcal/mol): -1938.351455658
Atomization free energy at 298.15 K (kcal/mol): -1789.2609648391