Molecule SMILES: OC12CC1OC21COC1
Rotational constants A, B, C (GHz): 2.94286, 1.48568, 1.27891
Dipole moment mu (Debye): 1.9976
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1021.6454
Zero-point vibrational energy (Hartree): 0.134576
Internal energy at 0 K (Hartree): -458.88311
Internal energy at 298.15 K (Hartree): -458.875225
Enthalpy at 298.15 K (Hartree): -458.874281
Free energy at 298.15 K (Hartree): -458.915553
Heat capacity at 298.15 K (cal/mol K): 30.262
Atomization energy at 0 K (kcal/mol): -1635.6379765131
Atomization energy at 298.15 K (kcal/mol): -1645.79922975
Atomization enthalpy at 298.15 K (kcal/mol): -1655.282145758
Atomization free energy at 298.15 K (kcal/mol): -1519.600267251