Molecule SMILES: CCCC(=O)COC
Rotational constants A, B, C (GHz): 6.96088, 0.75319, 0.69544
Dipole moment mu (Debye): 3.4067
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1668.1378
Zero-point vibrational energy (Hartree): 0.17342
Internal energy at 0 K (Hartree): -386.149379
Internal energy at 298.15 K (Hartree): -386.139116
Enthalpy at 298.15 K (Hartree): -386.138171
Free energy at 298.15 K (Hartree): -386.186115
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1842.5628343171
Atomization energy at 298.15 K (kcal/mol): -1853.897529384
Atomization enthalpy at 298.15 K (kcal/mol): -1865.159433407
Atomization free energy at 298.15 K (kcal/mol): -1711.860239725