Molecule SMILES: CC(O)COC1CC1
Rotational constants A, B, C (GHz): 4.53067, 1.0314, 0.98639
Dipole moment mu (Debye): 2.0865
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1278.8347
Zero-point vibrational energy (Hartree): 0.175385
Internal energy at 0 K (Hartree): -386.116125
Internal energy at 298.15 K (Hartree): -386.106986
Enthalpy at 298.15 K (Hartree): -386.106042
Free energy at 298.15 K (Hartree): -386.150549
Heat capacity at 298.15 K (cal/mol K): 33.446
Atomization energy at 0 K (kcal/mol): -1821.6956500311
Atomization energy at 298.15 K (kcal/mol): -1833.735665214
Atomization enthalpy at 298.15 K (kcal/mol): -1844.998196746
Atomization free energy at 298.15 K (kcal/mol): -1689.542254631