Molecule SMILES: C1CC23OCC2OC13
Rotational constants A, B, C (GHz): 3.86072, 2.36044, 1.75964
Dipole moment mu (Debye): 1.0259
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 761.0394
Zero-point vibrational energy (Hartree): 0.131483
Internal energy at 0 K (Hartree): -383.674822
Internal energy at 298.15 K (Hartree): -383.668641
Enthalpy at 298.15 K (Hartree): -383.667697
Free energy at 298.15 K (Hartree): -383.704941
Heat capacity at 298.15 K (cal/mol K): 24.665
Atomization energy at 0 K (kcal/mol): -1545.4592856321
Atomization energy at 298.15 K (kcal/mol): -1555.801261461
Atomization enthalpy at 298.15 K (kcal/mol): -1564.691808973
Atomization free energy at 298.15 K (kcal/mol): -1437.346387531