Molecule SMILES: C1OC1C1OC2CC2O1
Rotational constants A, B, C (GHz): 4.20787, 1.17357, 1.10751
Dipole moment mu (Debye): 2.3355
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1122.6707
Zero-point vibrational energy (Hartree): 0.135658
Internal energy at 0 K (Hartree): -458.90487
Internal energy at 298.15 K (Hartree): -458.897338
Enthalpy at 298.15 K (Hartree): -458.896394
Free energy at 298.15 K (Hartree): -458.937674
Heat capacity at 298.15 K (cal/mol K): 28.438
Atomization energy at 0 K (kcal/mol): -1649.2925723531
Atomization energy at 298.15 K (kcal/mol): -1659.675336267
Atomization enthalpy at 298.15 K (kcal/mol): -1669.158252275
Atomization free energy at 298.15 K (kcal/mol): -1533.4813938401