Molecule SMILES: COC1OCCOC1C
Rotational constants A, B, C (GHz): 2.10488, 1.67746, 1.10012
Dipole moment mu (Debye): 0.917
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1181.5672
Zero-point vibrational energy (Hartree): 0.18227
Internal energy at 0 K (Hartree): -461.359588
Internal energy at 298.15 K (Hartree): -461.350344
Enthalpy at 298.15 K (Hartree): -461.3494
Free energy at 298.15 K (Hartree): -461.393482
Heat capacity at 298.15 K (cal/mol K): 34.32
Atomization energy at 0 K (kcal/mol): -1933.9469699871
Atomization energy at 298.15 K (kcal/mol): -1946.809649469
Atomization enthalpy at 298.15 K (kcal/mol): -1958.664549497
Atomization free energy at 298.15 K (kcal/mol): -1792.07785274