Molecule SMILES: C1C2OC11CCOC21
Rotational constants A, B, C (GHz): 4.17438, 2.21058, 1.92697
Dipole moment mu (Debye): 1.5957
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 736.1291
Zero-point vibrational energy (Hartree): 0.131749
Internal energy at 0 K (Hartree): -383.636911
Internal energy at 298.15 K (Hartree): -383.630874
Enthalpy at 298.15 K (Hartree): -383.629929
Free energy at 298.15 K (Hartree): -383.666907
Heat capacity at 298.15 K (cal/mol K): 24.425
Atomization energy at 0 K (kcal/mol): -1521.6697919331
Atomization energy at 298.15 K (kcal/mol): -1532.102129058
Atomization enthalpy at 298.15 K (kcal/mol): -1540.992049061
Atomization free energy at 298.15 K (kcal/mol): -1413.479710225