Molecule SMILES: CCOC1CC1COC
Rotational constants A, B, C (GHz): 3.03661, 0.72316, 0.63044
Dipole moment mu (Debye): 1.0548
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1878.8816
Zero-point vibrational energy (Hartree): 0.203075
Internal energy at 0 K (Hartree): -425.391968
Internal energy at 298.15 K (Hartree): -425.381081
Enthalpy at 298.15 K (Hartree): -425.380137
Free energy at 298.15 K (Hartree): -425.429314
Heat capacity at 298.15 K (cal/mol K): 38.094
Atomization energy at 0 K (kcal/mol): -2090.5989442561
Atomization energy at 298.15 K (kcal/mol): -2104.208359448
Atomization enthalpy at 298.15 K (kcal/mol): -2117.249251486
Atomization free energy at 298.15 K (kcal/mol): -1937.7810499771