Molecule SMILES: C1COC1
Rotational constants A, B, C (GHz): 12.06545, 11.77731, 6.71997
Dipole moment mu (Debye): 1.7978
Isotropic polarizability alpha (Bohr^3): 34.56
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 236.9759
Zero-point vibrational energy (Hartree): 0.086675
Internal energy at 0 K (Hartree): -193.034094
Internal energy at 298.15 K (Hartree): -193.029968
Enthalpy at 298.15 K (Hartree): -193.029024
Free energy at 298.15 K (Hartree): -193.060777
Heat capacity at 298.15 K (cal/mol K): 12.915
Atomization energy at 0 K (kcal/mol): -895.807375549
Atomization energy at 298.15 K (kcal/mol): -902.105683382
Atomization enthalpy at 298.15 K (kcal/mol): -907.4407649
Atomization free energy at 298.15 K (kcal/mol): -835.673815588