Molecule SMILES: CCOC1C2OC(C)C12
Rotational constants A, B, C (GHz): 2.7406, 1.18264, 1.02202
Dipole moment mu (Debye): 1.2683
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1294.1051
Zero-point vibrational energy (Hartree): 0.180807
Internal energy at 0 K (Hartree): -424.175719
Internal energy at 298.15 K (Hartree): -424.166343
Enthalpy at 298.15 K (Hartree): -424.165399
Free energy at 298.15 K (Hartree): -424.210384
Heat capacity at 298.15 K (cal/mol K): 34.658
Atomization energy at 0 K (kcal/mol): -1955.2433704291
Atomization energy at 298.15 K (kcal/mol): -1968.023846232
Atomization enthalpy at 298.15 K (kcal/mol): -1979.87874626
Atomization free energy at 298.15 K (kcal/mol): -1814.114086293