Molecule SMILES: CC1OC11COC1C
Rotational constants A, B, C (GHz): 3.41209, 1.58695, 1.38156
Dipole moment mu (Debye): 1.9261
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 984.0224
Zero-point vibrational energy (Hartree): 0.151711
Internal energy at 0 K (Hartree): -384.908305
Internal energy at 298.15 K (Hartree): -384.89996
Enthalpy at 298.15 K (Hartree): -384.899016
Free energy at 298.15 K (Hartree): -384.94103
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1691.629349565
Atomization energy at 298.15 K (kcal/mol): -1702.390501406
Atomization enthalpy at 298.15 K (kcal/mol): -1712.467040928
Atomization free energy at 298.15 K (kcal/mol): -1571.780778146