Molecule SMILES: C1OC23CC(C2)OC13
Rotational constants A, B, C (GHz): 3.94723, 2.37985, 2.01994
Dipole moment mu (Debye): 0.8161
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 714.4212
Zero-point vibrational energy (Hartree): 0.132493
Internal energy at 0 K (Hartree): -383.650011
Internal energy at 298.15 K (Hartree): -383.644394
Enthalpy at 298.15 K (Hartree): -383.643449
Free energy at 298.15 K (Hartree): -383.679336
Heat capacity at 298.15 K (cal/mol K): 23.886
Atomization energy at 0 K (kcal/mol): -1529.8901598331
Atomization energy at 298.15 K (kcal/mol): -1540.586050738
Atomization enthalpy at 298.15 K (kcal/mol): -1549.475970741
Atomization free energy at 298.15 K (kcal/mol): -1421.279019586