Molecule SMILES: COC1COC(C)C1O
Rotational constants A, B, C (GHz): 2.44006, 1.38694, 1.11658
Dipole moment mu (Debye): 1.8814
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1191.221
Zero-point vibrational energy (Hartree): 0.182108
Internal energy at 0 K (Hartree): -461.353677
Internal energy at 298.15 K (Hartree): -461.344155
Enthalpy at 298.15 K (Hartree): -461.343211
Free energy at 298.15 K (Hartree): -461.388386
Heat capacity at 298.15 K (cal/mol K): 35.333
Atomization energy at 0 K (kcal/mol): -1930.2377642881
Atomization energy at 298.15 K (kcal/mol): -1942.925996268
Atomization enthalpy at 298.15 K (kcal/mol): -1954.780896296
Atomization free energy at 298.15 K (kcal/mol): -1788.880066876