Molecule SMILES: C1OC11CC2OCOC12
Rotational constants A, B, C (GHz): 3.31813, 1.50172, 1.27792
Dipole moment mu (Debye): 1.0905
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 996.4723
Zero-point vibrational energy (Hartree): 0.136687
Internal energy at 0 K (Hartree): -458.922041
Internal energy at 298.15 K (Hartree): -458.914869
Enthalpy at 298.15 K (Hartree): -458.913925
Free energy at 298.15 K (Hartree): -458.953945
Heat capacity at 298.15 K (cal/mol K): 27.791
Atomization energy at 0 K (kcal/mol): -1660.0675293921
Atomization energy at 298.15 K (kcal/mol): -1670.676196546
Atomization enthalpy at 298.15 K (kcal/mol): -1680.159112554
Atomization free energy at 298.15 K (kcal/mol): -1543.691592779