Molecule SMILES: COC1C2OC2C1OC
Rotational constants A, B, C (GHz): 2.0819, 1.67059, 1.07881
Dipole moment mu (Debye): 3.0329
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1170.7437
Zero-point vibrational energy (Hartree): 0.156687
Internal energy at 0 K (Hartree): -460.086143
Internal energy at 298.15 K (Hartree): -460.07687
Enthalpy at 298.15 K (Hartree): -460.075926
Free energy at 298.15 K (Hartree): -460.120712
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1762.7003913961
Atomization energy at 298.15 K (kcal/mol): -1773.767767629
Atomization enthalpy at 298.15 K (kcal/mol): -1784.436675647
Atomization free energy at 298.15 K (kcal/mol): -1634.6258044961