Molecule SMILES: C1C2OCC11CCOC21
Rotational constants A, B, C (GHz): 3.42077, 1.65898, 1.42938
Dipole moment mu (Debye): 2.3032
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 954.0746
Zero-point vibrational energy (Hartree): 0.162418
Internal energy at 0 K (Hartree): -422.992465
Internal energy at 298.15 K (Hartree): -422.985693
Enthalpy at 298.15 K (Hartree): -422.984749
Free energy at 298.15 K (Hartree): -423.023696
Heat capacity at 298.15 K (cal/mol K): 27.81
Atomization energy at 0 K (kcal/mol): -1840.5924560571
Atomization energy at 298.15 K (kcal/mol): -1853.2298598081
Atomization enthalpy at 298.15 K (kcal/mol): -1863.898767826
Atomization free energy at 298.15 K (kcal/mol): -1710.6792677871