Molecule SMILES: COC1C2OC2(C)C1C
Rotational constants A, B, C (GHz): 3.14639, 1.20034, 1.03264
Dipole moment mu (Debye): 2.6848
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1261.8091
Zero-point vibrational energy (Hartree): 0.179738
Internal energy at 0 K (Hartree): -424.185479
Internal energy at 298.15 K (Hartree): -424.175661
Enthalpy at 298.15 K (Hartree): -424.174717
Free energy at 298.15 K (Hartree): -424.219924
Heat capacity at 298.15 K (cal/mol K): 36.003
Atomization energy at 0 K (kcal/mol): -1961.367858269
Atomization energy at 298.15 K (kcal/mol): -1973.8709750941
Atomization enthalpy at 298.15 K (kcal/mol): -1985.725875122
Atomization free energy at 298.15 K (kcal/mol): -1820.100522153