Molecule SMILES: C#CC1CCC=C1C#C
Rotational constants A, B, C (GHz): 1.9768, 1.70711, 0.9602
Dipole moment mu (Debye): 1.0349
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1207.4983
Zero-point vibrational energy (Hartree): 0.13456
Internal energy at 0 K (Hartree): -347.505097
Internal energy at 298.15 K (Hartree): -347.496381
Enthalpy at 298.15 K (Hartree): -347.495437
Free energy at 298.15 K (Hartree): -347.538515
Heat capacity at 298.15 K (cal/mol K): 33.105
Atomization energy at 0 K (kcal/mol): -1808.458975185
Atomization energy at 298.15 K (kcal/mol): -1818.1006509701
Atomization enthalpy at 298.15 K (kcal/mol): -1827.583566978
Atomization free energy at 298.15 K (kcal/mol): -1693.8011582141