Molecule SMILES: CC12OCC1C1OC21
Rotational constants A, B, C (GHz): 3.29054, 2.47427, 1.93742
Dipole moment mu (Debye): 2.8488
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 749.5683
Zero-point vibrational energy (Hartree): 0.129989
Internal energy at 0 K (Hartree): -383.669161
Internal energy at 298.15 K (Hartree): -383.662558
Enthalpy at 298.15 K (Hartree): -383.661614
Free energy at 298.15 K (Hartree): -383.699486
Heat capacity at 298.15 K (cal/mol K): 26.171
Atomization energy at 0 K (kcal/mol): -1541.906957183
Atomization energy at 298.15 K (kcal/mol): -1551.984124214
Atomization enthalpy at 298.15 K (kcal/mol): -1560.874671726
Atomization free energy at 298.15 K (kcal/mol): -1433.923325936