Molecule SMILES: COC1COC2C(O)C12
Rotational constants A, B, C (GHz): 2.7497, 1.43794, 1.23122
Dipole moment mu (Debye): 3.0277
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1090.2308
Zero-point vibrational energy (Hartree): 0.159343
Internal energy at 0 K (Hartree): -460.123187
Internal energy at 298.15 K (Hartree): -460.114733
Enthalpy at 298.15 K (Hartree): -460.113789
Free energy at 298.15 K (Hartree): -460.156203
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1785.9458347921
Atomization energy at 298.15 K (kcal/mol): -1797.527140896
Atomization enthalpy at 298.15 K (kcal/mol): -1808.1960489141
Atomization free energy at 298.15 K (kcal/mol): -1656.896726415