Molecule SMILES: OCC1C2COC12
Rotational constants A, B, C (GHz): 5.58865, 1.95061, 1.85729
Dipole moment mu (Debye): 2.032
Isotropic polarizability alpha (Bohr^3): 56.23
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 726.0892
Zero-point vibrational energy (Hartree): 0.125458
Internal energy at 0 K (Hartree): -345.594203
Internal energy at 298.15 K (Hartree): -345.587602
Enthalpy at 298.15 K (Hartree): -345.586658
Free energy at 298.15 K (Hartree): -345.625074
Heat capacity at 298.15 K (cal/mol K): 24.295
Atomization energy at 0 K (kcal/mol): -1398.718188509
Atomization energy at 298.15 K (kcal/mol): -1407.9074303051
Atomization enthalpy at 298.15 K (kcal/mol): -1416.205609321
Atomization free energy at 298.15 K (kcal/mol): -1300.204295581