Molecule SMILES: CC#CC(O)C#CC=O
Rotational constants A, B, C (GHz): 2.62304, 0.66978, 0.56419
Dipole moment mu (Debye): 3.7372
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1909.8586
Zero-point vibrational energy (Hartree): 0.108334
Internal energy at 0 K (Hartree): -420.563618
Internal energy at 298.15 K (Hartree): -420.552962
Enthalpy at 298.15 K (Hartree): -420.552017
Free energy at 298.15 K (Hartree): -420.602843
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -1572.1723437621
Atomization energy at 298.15 K (kcal/mol): -1578.818291581
Atomization enthalpy at 298.15 K (kcal/mol): -1587.11458807
Atomization free energy at 298.15 K (kcal/mol): -1474.017385982