Molecule SMILES: C#CC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.79589, 1.43825, 1.10643
Dipole moment mu (Debye): 0.0014
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.1167
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 962.6831
Zero-point vibrational energy (Hartree): 0.056113
Internal energy at 0 K (Hartree): -380.077991
Internal energy at 298.15 K (Hartree): -380.069933
Enthalpy at 298.15 K (Hartree): -380.068989
Free energy at 298.15 K (Hartree): -380.111206
Heat capacity at 298.15 K (cal/mol K): 27.328
Atomization energy at 0 K (kcal/mol): -1171.9703213951
Atomization energy at 298.15 K (kcal/mol): -1175.803146367
Atomization enthalpy at 298.15 K (kcal/mol): -1181.135717849
Atomization free energy at 298.15 K (kcal/mol): -1105.913076474