Molecule SMILES: C#CC#CC1CCC1
Rotational constants A, B, C (GHz): 8.96346, 0.7987, 0.76976
Dipole moment mu (Debye): 1.4054
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1455.1814
Zero-point vibrational energy (Hartree): 0.1298
Internal energy at 0 K (Hartree): -309.407303
Internal energy at 298.15 K (Hartree): -309.399269
Enthalpy at 298.15 K (Hartree): -309.398325
Free energy at 298.15 K (Hartree): -309.440049
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1650.940410987
Atomization energy at 298.15 K (kcal/mol): -1660.1208676571
Atomization enthalpy at 298.15 K (kcal/mol): -1669.011415169
Atomization free energy at 298.15 K (kcal/mol): -1544.988026373