Molecule SMILES: C1C2COCOC12
Rotational constants A, B, C (GHz): 4.31165, 3.22976, 2.20725
Dipole moment mu (Debye): 1.706
Isotropic polarizability alpha (Bohr^3): 55.48
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 618.1807
Zero-point vibrational energy (Hartree): 0.12736
Internal energy at 0 K (Hartree): -345.627545
Internal energy at 298.15 K (Hartree): -345.62183
Enthalpy at 298.15 K (Hartree): -345.620885
Free energy at 298.15 K (Hartree): -345.656926
Heat capacity at 298.15 K (cal/mol K): 22.233
Atomization energy at 0 K (kcal/mol): -1419.640593587
Atomization energy at 298.15 K (kcal/mol): -1429.385808357
Atomization enthalpy at 298.15 K (kcal/mol): -1437.683359864
Atomization free energy at 298.15 K (kcal/mol): -1320.191712249