Molecule SMILES: COC1CC2OC1C2O
Rotational constants A, B, C (GHz): 3.40726, 1.17905, 1.0651
Dipole moment mu (Debye): 2.2457
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1192.9986
Zero-point vibrational energy (Hartree): 0.159493
Internal energy at 0 K (Hartree): -460.120765
Internal energy at 298.15 K (Hartree): -460.112579
Enthalpy at 298.15 K (Hartree): -460.111635
Free energy at 298.15 K (Hartree): -460.153577
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1784.4260079941
Atomization energy at 298.15 K (kcal/mol): -1796.1754865101
Atomization enthalpy at 298.15 K (kcal/mol): -1806.844394528
Atomization free energy at 298.15 K (kcal/mol): -1655.248887781