Molecule SMILES: CC(C)C#CC(=O)C#C
Rotational constants A, B, C (GHz): 3.11949, 0.73613, 0.61981
Dipole moment mu (Debye): 3.9403
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1786.6293
Zero-point vibrational energy (Hartree): 0.132139
Internal energy at 0 K (Hartree): -384.644835
Internal energy at 298.15 K (Hartree): -384.634498
Enthalpy at 298.15 K (Hartree): -384.633554
Free energy at 298.15 K (Hartree): -384.68228
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -1759.4699750641
Atomization energy at 298.15 K (kcal/mol): -1768.0938312511
Atomization enthalpy at 298.15 K (kcal/mol): -1777.576747259
Atomization free energy at 298.15 K (kcal/mol): -1647.0831131641