Molecule SMILES: C#CC(=O)C#CC1CC1
Rotational constants A, B, C (GHz): 3.54548, 0.73868, 0.64211
Dipole moment mu (Debye): 4.5893
Isotropic polarizability alpha (Bohr^3): 89.23
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1694.695
Zero-point vibrational energy (Hartree): 0.110306
Internal energy at 0 K (Hartree): -383.422911
Internal energy at 298.15 K (Hartree): -383.413821
Enthalpy at 298.15 K (Hartree): -383.412876
Free energy at 298.15 K (Hartree): -383.458323
Heat capacity at 298.15 K (cal/mol K): 31.942
Atomization energy at 0 K (kcal/mol): -1620.553287662
Atomization energy at 298.15 K (kcal/mol): -1628.182542084
Atomization enthalpy at 298.15 K (kcal/mol): -1636.478838573
Atomization free energy at 298.15 K (kcal/mol): -1520.261661737