Molecule SMILES: C1CC2OCC1C1OC21
Rotational constants A, B, C (GHz): 2.47337, 1.94078, 1.92421
Dipole moment mu (Debye): 0.9833
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 876.3482
Zero-point vibrational energy (Hartree): 0.163299
Internal energy at 0 K (Hartree): -423.01776
Internal energy at 298.15 K (Hartree): -423.011221
Enthalpy at 298.15 K (Hartree): -423.010276
Free energy at 298.15 K (Hartree): -423.048283
Heat capacity at 298.15 K (cal/mol K): 27.578
Atomization energy at 0 K (kcal/mol): -1856.4652962121
Atomization energy at 298.15 K (kcal/mol): -1869.24890956
Atomization enthalpy at 298.15 K (kcal/mol): -1879.917190069
Atomization free energy at 298.15 K (kcal/mol): -1726.1078315701