Molecule SMILES: C#CC(=O)CC#CC=O
Rotational constants A, B, C (GHz): 8.07535, 0.56559, 0.53027
Dipole moment mu (Debye): 4.7258
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1902.2632
Zero-point vibrational energy (Hartree): 0.084507
Internal energy at 0 K (Hartree): -419.374754
Internal energy at 298.15 K (Hartree): -419.365061
Enthalpy at 298.15 K (Hartree): -419.364117
Free energy at 298.15 K (Hartree): -419.411658
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1454.0011039001
Atomization energy at 298.15 K (kcal/mol): -1459.4742373981
Atomization enthalpy at 298.15 K (kcal/mol): -1466.5851693861
Atomization free energy at 298.15 K (kcal/mol): -1367.7606595031