Molecule SMILES: CC1C2OCC11COC21
Rotational constants A, B, C (GHz): 2.73109, 1.73827, 1.52062
Dipole moment mu (Debye): 1.6455
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 961.2363
Zero-point vibrational energy (Hartree): 0.160736
Internal energy at 0 K (Hartree): -422.942092
Internal energy at 298.15 K (Hartree): -422.93493
Enthalpy at 298.15 K (Hartree): -422.933986
Free energy at 298.15 K (Hartree): -422.973232
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1808.9829452001
Atomization energy at 298.15 K (kcal/mol): -1821.375620441
Atomization enthalpy at 298.15 K (kcal/mol): -1832.044528459
Atomization free energy at 298.15 K (kcal/mol): -1679.012653611