Molecule SMILES: CC(=O)CC(=O)C#C
Rotational constants A, B, C (GHz): 4.62156, 1.15734, 1.00824
Dipole moment mu (Debye): 3.2792
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1127.271
Zero-point vibrational energy (Hartree): 0.102714
Internal energy at 0 K (Hartree): -382.536842
Internal energy at 298.15 K (Hartree): -382.527932
Enthalpy at 298.15 K (Hartree): -382.526987
Free energy at 298.15 K (Hartree): -382.572086
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1459.218213726
Atomization energy at 298.15 K (kcal/mol): -1466.070612006
Atomization enthalpy at 298.15 K (kcal/mol): -1473.774539999
Atomization free energy at 298.15 K (kcal/mol): -1367.692261022