Molecule SMILES: COC1CC2OC(C)C12
Rotational constants A, B, C (GHz): 2.64305, 1.39226, 1.09101
Dipole moment mu (Debye): 2.1072
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1195.6058
Zero-point vibrational energy (Hartree): 0.181816
Internal energy at 0 K (Hartree): -424.182726
Internal energy at 298.15 K (Hartree): -424.173761
Enthalpy at 298.15 K (Hartree): -424.172817
Free energy at 298.15 K (Hartree): -424.216569
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1959.6403259921
Atomization energy at 298.15 K (kcal/mol): -1972.6787079941
Atomization enthalpy at 298.15 K (kcal/mol): -1984.533608022
Atomization free energy at 298.15 K (kcal/mol): -1817.995229458