Molecule SMILES: CC12COC1C1OCC21
Rotational constants A, B, C (GHz): 2.74356, 1.72383, 1.45096
Dipole moment mu (Debye): 3.2744
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 981.8486
Zero-point vibrational energy (Hartree): 0.159634
Internal energy at 0 K (Hartree): -422.955836
Internal energy at 298.15 K (Hartree): -422.948202
Enthalpy at 298.15 K (Hartree): -422.947258
Free energy at 298.15 K (Hartree): -422.988445
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1817.607428896
Atomization energy at 298.15 K (kcal/mol): -1829.703919889
Atomization enthalpy at 298.15 K (kcal/mol): -1840.372827907
Atomization free energy at 298.15 K (kcal/mol): -1688.558948028