Molecule SMILES: OC12CC1OC21CC1
Rotational constants A, B, C (GHz): 3.33889, 2.14012, 1.66981
Dipole moment mu (Debye): 1.1856
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 815.0658
Zero-point vibrational energy (Hartree): 0.12924
Internal energy at 0 K (Hartree): -383.669193
Internal energy at 298.15 K (Hartree): -383.662106
Enthalpy at 298.15 K (Hartree): -383.661161
Free energy at 298.15 K (Hartree): -383.700033
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1541.9270374711
Atomization energy at 298.15 K (kcal/mol): -1551.700490146
Atomization enthalpy at 298.15 K (kcal/mol): -1560.590410149
Atomization free energy at 298.15 K (kcal/mol): -1434.266573359