Molecule SMILES: OC1CC2COC1C2O
Rotational constants A, B, C (GHz): 2.31434, 1.77372, 1.4672
Dipole moment mu (Debye): 1.9225
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 981.3886
Zero-point vibrational energy (Hartree): 0.16115
Internal energy at 0 K (Hartree): -460.157685
Internal energy at 298.15 K (Hartree): -460.14987
Enthalpy at 298.15 K (Hartree): -460.148925
Free energy at 298.15 K (Hartree): -460.189603
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1807.5936402741
Atomization energy at 298.15 K (kcal/mol): -1819.5759246291
Atomization enthalpy at 298.15 K (kcal/mol): -1830.2442051381
Atomization free energy at 298.15 K (kcal/mol): -1677.855527015