Molecule SMILES: OC12COC(C1)OC2
Rotational constants A, B, C (GHz): 3.41422, 2.30955, 1.94302
Dipole moment mu (Debye): 1.8463
Isotropic polarizability alpha (Bohr^3): 58.68
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 739.0723
Zero-point vibrational energy (Hartree): 0.132442
Internal energy at 0 K (Hartree): -420.87426
Internal energy at 298.15 K (Hartree): -420.867904
Enthalpy at 298.15 K (Hartree): -420.86696
Free energy at 298.15 K (Hartree): -420.904366
Heat capacity at 298.15 K (cal/mol K): 25.647
Atomization energy at 0 K (kcal/mol): -1533.9325728111
Atomization energy at 298.15 K (kcal/mol): -1544.164107056
Atomization enthalpy at 298.15 K (kcal/mol): -1553.054654568
Atomization free energy at 298.15 K (kcal/mol): -1425.555493421