Molecule SMILES: CC(=O)C#CC#CC=O
Rotational constants A, B, C (GHz): 8.36006, 0.44964, 0.43558
Dipole moment mu (Debye): 3.1164
Isotropic polarizability alpha (Bohr^3): 95.63
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0997
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 2337.4036
Zero-point vibrational energy (Hartree): 0.085343
Internal energy at 0 K (Hartree): -419.397297
Internal energy at 298.15 K (Hartree): -419.387564
Enthalpy at 298.15 K (Hartree): -419.386619
Free energy at 298.15 K (Hartree): -419.434032
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1468.1470392871
Atomization energy at 298.15 K (kcal/mol): -1473.595072425
Atomization enthalpy at 298.15 K (kcal/mol): -1480.705376904
Atomization free energy at 298.15 K (kcal/mol): -1381.8005458691