Molecule SMILES: CC#CC(=O)OCC#C
Rotational constants A, B, C (GHz): 3.87313, 0.67818, 0.58129
Dipole moment mu (Debye): 2.3015
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1842.6535
Zero-point vibrational energy (Hartree): 0.108426
Internal energy at 0 K (Hartree): -420.590576
Internal energy at 298.15 K (Hartree): -420.580381
Enthalpy at 298.15 K (Hartree): -420.579437
Free energy at 298.15 K (Hartree): -420.62897
Heat capacity at 298.15 K (cal/mol K): 33.68
Atomization energy at 0 K (kcal/mol): -1589.0887313841
Atomization energy at 298.15 K (kcal/mol): -1596.023960852
Atomization enthalpy at 298.15 K (kcal/mol): -1604.32088485
Atomization free energy at 298.15 K (kcal/mol): -1490.412313625