Molecule SMILES: CCOC1C(C)OC1C
Rotational constants A, B, C (GHz): 2.35541, 1.13899, 0.89782
Dipole moment mu (Debye): 2.2405
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1430.1575
Zero-point vibrational energy (Hartree): 0.203217
Internal energy at 0 K (Hartree): -425.414772
Internal energy at 298.15 K (Hartree): -425.404187
Enthalpy at 298.15 K (Hartree): -425.403242
Free energy at 298.15 K (Hartree): -425.451074
Heat capacity at 298.15 K (cal/mol K): 38.034
Atomization energy at 0 K (kcal/mol): -2104.9086594921
Atomization energy at 298.15 K (kcal/mol): -2118.707582402
Atomization enthalpy at 298.15 K (kcal/mol): -2131.747846931
Atomization free energy at 298.15 K (kcal/mol): -1951.435645817