Molecule SMILES: COC1CC2OCC2O1
Rotational constants A, B, C (GHz): 2.85106, 1.43132, 1.34385
Dipole moment mu (Debye): 1.4992
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1058.3222
Zero-point vibrational energy (Hartree): 0.160011
Internal energy at 0 K (Hartree): -460.145277
Internal energy at 298.15 K (Hartree): -460.13723
Enthalpy at 298.15 K (Hartree): -460.136286
Free energy at 298.15 K (Hartree): -460.178158
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1799.8075086021
Atomization energy at 298.15 K (kcal/mol): -1811.644210869
Atomization enthalpy at 298.15 K (kcal/mol): -1822.313118887
Atomization free energy at 298.15 K (kcal/mol): -1670.67368651