Molecule SMILES: OC12CC1OCC21CO1
Rotational constants A, B, C (GHz): 2.49483, 1.90057, 1.33424
Dipole moment mu (Debye): 1.7319
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 966.5824
Zero-point vibrational energy (Hartree): 0.135433
Internal energy at 0 K (Hartree): -458.916644
Internal energy at 298.15 K (Hartree): -458.909042
Enthalpy at 298.15 K (Hartree): -458.908098
Free energy at 298.15 K (Hartree): -458.948382
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1656.6808633191
Atomization energy at 298.15 K (kcal/mol): -1667.019701603
Atomization enthalpy at 298.15 K (kcal/mol): -1676.502617611
Atomization free energy at 298.15 K (kcal/mol): -1540.200760212