Molecule SMILES: C1C2OC3CC12COC3
Rotational constants A, B, C (GHz): 2.61922, 2.06401, 1.60857
Dipole moment mu (Debye): 1.608
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 902.7821
Zero-point vibrational energy (Hartree): 0.162298
Internal energy at 0 K (Hartree): -422.986712
Internal energy at 298.15 K (Hartree): -422.980013
Enthalpy at 298.15 K (Hartree): -422.979069
Free energy at 298.15 K (Hartree): -423.017368
Heat capacity at 298.15 K (cal/mol K): 28.23
Atomization energy at 0 K (kcal/mol): -1836.9823967801
Atomization energy at 298.15 K (kcal/mol): -1849.665608688
Atomization enthalpy at 298.15 K (kcal/mol): -1860.334516706
Atomization free energy at 298.15 K (kcal/mol): -1706.708390835