Molecule SMILES: COC1C2OCC(C)C12
Rotational constants A, B, C (GHz): 2.34833, 1.50904, 1.31786
Dipole moment mu (Debye): 0.8157
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1115.5945
Zero-point vibrational energy (Hartree): 0.182768
Internal energy at 0 K (Hartree): -424.199393
Internal energy at 298.15 K (Hartree): -424.190494
Enthalpy at 298.15 K (Hartree): -424.18955
Free energy at 298.15 K (Hartree): -424.23287
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1970.099018495
Atomization energy at 298.15 K (kcal/mol): -1983.178816091
Atomization enthalpy at 298.15 K (kcal/mol): -1995.033716119
Atomization free energy at 298.15 K (kcal/mol): -1828.224253667