Molecule SMILES: COC1C2OC1C21CO1
Rotational constants A, B, C (GHz): 4.40028, 1.07715, 0.99564
Dipole moment mu (Debye): 3.784
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1215.0484
Zero-point vibrational energy (Hartree): 0.133587
Internal energy at 0 K (Hartree): -458.833539
Internal energy at 298.15 K (Hartree): -458.825443
Enthalpy at 298.15 K (Hartree): -458.824499
Free energy at 298.15 K (Hartree): -458.866489
Heat capacity at 298.15 K (cal/mol K): 30.191
Atomization energy at 0 K (kcal/mol): -1604.5317278741
Atomization energy at 298.15 K (kcal/mol): -1614.560576712
Atomization enthalpy at 298.15 K (kcal/mol): -1624.04349272
Atomization free energy at 298.15 K (kcal/mol): -1488.812165675