Molecule SMILES: O=CC#CC(C=O)C#C
Rotational constants A, B, C (GHz): 2.49991, 0.81296, 0.65658
Dipole moment mu (Debye): 2.6263
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1610.9166
Zero-point vibrational energy (Hartree): 0.084305
Internal energy at 0 K (Hartree): -419.361627
Internal energy at 298.15 K (Hartree): -419.351847
Enthalpy at 298.15 K (Hartree): -419.350903
Free energy at 298.15 K (Hartree): -419.398871
Heat capacity at 298.15 K (cal/mol K): 31.877
Atomization energy at 0 K (kcal/mol): -1445.7637932571
Atomization energy at 298.15 K (kcal/mol): -1451.1823334721
Atomization enthalpy at 298.15 K (kcal/mol): -1458.29326546
Atomization free energy at 298.15 K (kcal/mol): -1359.7367019201