Molecule SMILES: CCOC1(C)CCOC1
Rotational constants A, B, C (GHz): 2.95734, 0.99058, 0.94789
Dipole moment mu (Debye): 1.1187
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1416.2731
Zero-point vibrational energy (Hartree): 0.204963
Internal energy at 0 K (Hartree): -425.428719
Internal energy at 298.15 K (Hartree): -425.418774
Enthalpy at 298.15 K (Hartree): -425.41783
Free energy at 298.15 K (Hartree): -425.464927
Heat capacity at 298.15 K (cal/mol K): 36.697
Atomization energy at 0 K (kcal/mol): -2113.6605275151
Atomization energy at 298.15 K (kcal/mol): -2127.861056185
Atomization enthalpy at 298.15 K (kcal/mol): -2140.901948223
Atomization free energy at 298.15 K (kcal/mol): -1960.1285279941