Molecule SMILES: COC1CC2OC12
Rotational constants A, B, C (GHz): 6.44928, 1.96586, 1.76409
Dipole moment mu (Debye): 2.6981
Isotropic polarizability alpha (Bohr^3): 57.17
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 741.358
Zero-point vibrational energy (Hartree): 0.12421
Internal energy at 0 K (Hartree): -345.595084
Internal energy at 298.15 K (Hartree): -345.588404
Enthalpy at 298.15 K (Hartree): -345.58746
Free energy at 298.15 K (Hartree): -345.62583
Heat capacity at 298.15 K (cal/mol K): 24.217
Atomization energy at 0 K (kcal/mol): -1399.271023938
Atomization energy at 298.15 K (kcal/mol): -1408.410692523
Atomization enthalpy at 298.15 K (kcal/mol): -1416.708871539
Atomization free energy at 298.15 K (kcal/mol): -1300.678692385