Molecule SMILES: C#CC#CC12CC1CO2
Rotational constants A, B, C (GHz): 5.863, 0.74614, 0.70767
Dipole moment mu (Debye): 2.0935
Isotropic polarizability alpha (Bohr^3): 94.12
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1558.6537
Zero-point vibrational energy (Hartree): 0.110841
Internal energy at 0 K (Hartree): -383.388111
Internal energy at 298.15 K (Hartree): -383.379965
Enthalpy at 298.15 K (Hartree): -383.379021
Free energy at 298.15 K (Hartree): -383.421164
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1598.715974462
Atomization energy at 298.15 K (kcal/mol): -1606.9375973801
Atomization enthalpy at 298.15 K (kcal/mol): -1615.234521378
Atomization free energy at 298.15 K (kcal/mol): -1496.944054806