Molecule SMILES: COC1(COC1)C1CO1
Rotational constants A, B, C (GHz): 2.25922, 1.48685, 1.1187
Dipole moment mu (Debye): 1.898
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1154.335
Zero-point vibrational energy (Hartree): 0.157492
Internal energy at 0 K (Hartree): -460.092721
Internal energy at 298.15 K (Hartree): -460.083634
Enthalpy at 298.15 K (Hartree): -460.08269
Free energy at 298.15 K (Hartree): -460.127349
Heat capacity at 298.15 K (cal/mol K): 32.537
Atomization energy at 0 K (kcal/mol): -1766.8281455981
Atomization energy at 298.15 K (kcal/mol): -1778.012238505
Atomization enthalpy at 298.15 K (kcal/mol): -1788.681146523
Atomization free energy at 298.15 K (kcal/mol): -1638.790581729