Molecule SMILES: OC12COC3CC1OC23
Rotational constants A, B, C (GHz): 2.52897, 2.24019, 1.58281
Dipole moment mu (Debye): 0.9089
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 865.2298
Zero-point vibrational energy (Hartree): 0.138172
Internal energy at 0 K (Hartree): -458.931867
Internal energy at 298.15 K (Hartree): -458.92542
Enthalpy at 298.15 K (Hartree): -458.924476
Free energy at 298.15 K (Hartree): -458.962255
Heat capacity at 298.15 K (cal/mol K): 27.329
Atomization energy at 0 K (kcal/mol): -1666.2334328261
Atomization energy at 298.15 K (kcal/mol): -1677.297044005
Atomization enthalpy at 298.15 K (kcal/mol): -1686.779960013
Atomization free energy at 298.15 K (kcal/mol): -1548.9061925691