Molecule SMILES: CC1CC2OCCC2O1
Rotational constants A, B, C (GHz): 2.66593, 1.51286, 1.44665
Dipole moment mu (Debye): 0.8437
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1052.0412
Zero-point vibrational energy (Hartree): 0.184565
Internal energy at 0 K (Hartree): -424.249084
Internal energy at 298.15 K (Hartree): -424.240936
Enthalpy at 298.15 K (Hartree): -424.239991
Free energy at 298.15 K (Hartree): -424.282282
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -2001.2805682141
Atomization energy at 298.15 K (kcal/mol): -2014.831625069
Atomization enthalpy at 298.15 K (kcal/mol): -2026.685897588
Atomization free energy at 298.15 K (kcal/mol): -1859.230728375