Molecule SMILES: COCCC(O)C#CC
Rotational constants A, B, C (GHz): 4.26702, 0.54517, 0.49817
Dipole moment mu (Debye): 1.0526
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 2240.9374
Zero-point vibrational energy (Hartree): 0.178565
Internal energy at 0 K (Hartree): -424.187195
Internal energy at 298.15 K (Hartree): -424.175412
Enthalpy at 298.15 K (Hartree): -424.174468
Free energy at 298.15 K (Hartree): -424.226681
Heat capacity at 298.15 K (cal/mol K): 39.288
Atomization energy at 0 K (kcal/mol): -1962.444663713
Atomization energy at 298.15 K (kcal/mol): -1973.714725353
Atomization enthalpy at 298.15 K (kcal/mol): -1985.569625381
Atomization free energy at 298.15 K (kcal/mol): -1824.3406004661