Molecule SMILES: C1C2COC11CCOC21
Rotational constants A, B, C (GHz): 3.37094, 1.71134, 1.45245
Dipole moment mu (Debye): 0.4292
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 946.5829
Zero-point vibrational energy (Hartree): 0.162187
Internal energy at 0 K (Hartree): -422.991147
Internal energy at 298.15 K (Hartree): -422.9844
Enthalpy at 298.15 K (Hartree): -422.983456
Free energy at 298.15 K (Hartree): -423.022252
Heat capacity at 298.15 K (cal/mol K): 27.908
Atomization energy at 0 K (kcal/mol): -1839.7653991951
Atomization energy at 298.15 K (kcal/mol): -1852.418490671
Atomization enthalpy at 298.15 K (kcal/mol): -1863.087398689
Atomization free energy at 298.15 K (kcal/mol): -1709.773144791