Molecule SMILES: CC1OCC2COC12
Rotational constants A, B, C (GHz): 3.18462, 2.31162, 1.64016
Dipole moment mu (Debye): 2.0295
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 835.7963
Zero-point vibrational energy (Hartree): 0.155288
Internal energy at 0 K (Hartree): -384.931627
Internal energy at 298.15 K (Hartree): -384.92459
Enthalpy at 298.15 K (Hartree): -384.923646
Free energy at 298.15 K (Hartree): -384.962765
Heat capacity at 298.15 K (cal/mol K): 27.037
Atomization energy at 0 K (kcal/mol): -1706.264114463
Atomization energy at 298.15 K (kcal/mol): -1717.846048076
Atomization enthalpy at 298.15 K (kcal/mol): -1727.922587598
Atomization free energy at 298.15 K (kcal/mol): -1585.419686261