Molecule SMILES: CC(=O)C1COC1
Rotational constants A, B, C (GHz): 5.34313, 1.92113, 1.63237
Dipole moment mu (Debye): 3.3177
Isotropic polarizability alpha (Bohr^3): 57.18
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 779.1238
Zero-point vibrational energy (Hartree): 0.123857
Internal energy at 0 K (Hartree): -345.648463
Internal energy at 298.15 K (Hartree): -345.641029
Enthalpy at 298.15 K (Hartree): -345.640085
Free energy at 298.15 K (Hartree): -345.681076
Heat capacity at 298.15 K (cal/mol K): 25.18
Atomization energy at 0 K (kcal/mol): -1432.766826849
Atomization energy at 298.15 K (kcal/mol): -1441.433353648
Atomization enthalpy at 298.15 K (kcal/mol): -1449.731532664
Atomization free energy at 298.15 K (kcal/mol): -1335.346054599