Molecule SMILES: CC(=O)C1CC11COC1
Rotational constants A, B, C (GHz): 3.2044, 1.07176, 1.02073
Dipole moment mu (Debye): 3.2297
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1265.9687
Zero-point vibrational energy (Hartree): 0.157536
Internal energy at 0 K (Hartree): -423.011538
Internal energy at 298.15 K (Hartree): -423.00248
Enthalpy at 298.15 K (Hartree): -423.001536
Free energy at 298.15 K (Hartree): -423.046053
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1852.560935214
Atomization energy at 298.15 K (kcal/mol): -1863.763853391
Atomization enthalpy at 298.15 K (kcal/mol): -1874.432761409
Atomization free energy at 298.15 K (kcal/mol): -1724.7084865