Molecule SMILES: C#CC1(CC1)C#CC=O
Rotational constants A, B, C (GHz): 3.03914, 0.83603, 0.69096
Dipole moment mu (Debye): 4.4646
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1570.7974
Zero-point vibrational energy (Hartree): 0.109326
Internal energy at 0 K (Hartree): -383.416706
Internal energy at 298.15 K (Hartree): -383.40742
Enthalpy at 298.15 K (Hartree): -383.406476
Free energy at 298.15 K (Hartree): -383.451755
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1616.659594317
Atomization energy at 298.15 K (kcal/mol): -1624.165856975
Atomization enthalpy at 298.15 K (kcal/mol): -1632.462780973
Atomization free energy at 298.15 K (kcal/mol): -1516.140182625