Molecule SMILES: COC1COC(C)OC1
Rotational constants A, B, C (GHz): 3.11831, 1.12467, 1.02072
Dipole moment mu (Debye): 2.2855
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1292.5475
Zero-point vibrational energy (Hartree): 0.181851
Internal energy at 0 K (Hartree): -461.357167
Internal energy at 298.15 K (Hartree): -461.347905
Enthalpy at 298.15 K (Hartree): -461.346961
Free energy at 298.15 K (Hartree): -461.391452
Heat capacity at 298.15 K (cal/mol K): 34.25
Atomization energy at 0 K (kcal/mol): -1932.4277706981
Atomization energy at 298.15 K (kcal/mol): -1945.279155018
Atomization enthalpy at 298.15 K (kcal/mol): -1957.134055046
Atomization free energy at 298.15 K (kcal/mol): -1790.80400947