Molecule SMILES: CC1OC2OCC1C2O
Rotational constants A, B, C (GHz): 2.35676, 1.81754, 1.48521
Dipole moment mu (Debye): 1.7011
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 978.8378
Zero-point vibrational energy (Hartree): 0.161161
Internal energy at 0 K (Hartree): -460.167667
Internal energy at 298.15 K (Hartree): -460.160089
Enthalpy at 298.15 K (Hartree): -460.159145
Free energy at 298.15 K (Hartree): -460.199349
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1813.8574351121
Atomization energy at 298.15 K (kcal/mol): -1825.9884391001
Atomization enthalpy at 298.15 K (kcal/mol): -1836.6573471181
Atomization free energy at 298.15 K (kcal/mol): -1683.971229729