Molecule SMILES: CC12OCOC1C1OC21
Rotational constants A, B, C (GHz): 2.26865, 2.20637, 1.60443
Dipole moment mu (Debye): 2.3451
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 899.0705
Zero-point vibrational energy (Hartree): 0.135907
Internal energy at 0 K (Hartree): -458.917558
Internal energy at 298.15 K (Hartree): -458.910285
Enthalpy at 298.15 K (Hartree): -458.90934
Free energy at 298.15 K (Hartree): -458.948972
Heat capacity at 298.15 K (cal/mol K): 28.597
Atomization energy at 0 K (kcal/mol): -1657.2544065451
Atomization energy at 298.15 K (kcal/mol): -1667.79969529
Atomization enthalpy at 298.15 K (kcal/mol): -1677.281983789
Atomization free energy at 298.15 K (kcal/mol): -1540.5709905221