Molecule SMILES: COC1C2OC(C)C12O
Rotational constants A, B, C (GHz): 2.2199, 1.47649, 1.23521
Dipole moment mu (Debye): 1.6342
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1130.2013
Zero-point vibrational energy (Hartree): 0.156263
Internal energy at 0 K (Hartree): -460.098184
Internal energy at 298.15 K (Hartree): -460.088667
Enthalpy at 298.15 K (Hartree): -460.087723
Free energy at 298.15 K (Hartree): -460.132387
Heat capacity at 298.15 K (cal/mol K): 34.817
Atomization energy at 0 K (kcal/mol): -1770.2562272651
Atomization energy at 298.15 K (kcal/mol): -1781.170491302
Atomization enthalpy at 298.15 K (kcal/mol): -1791.83939932
Atomization free energy at 298.15 K (kcal/mol): -1641.951972071