Molecule SMILES: OC12C3C1C1C3OCC21
Rotational constants A, B, C (GHz): 3.05142, 1.88836, 1.60679
Dipole moment mu (Debye): 0.3574
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 872.382
Zero-point vibrational energy (Hartree): 0.137808
Internal energy at 0 K (Hartree): -421.770225
Internal energy at 298.15 K (Hartree): -421.763734
Enthalpy at 298.15 K (Hartree): -421.762789
Free energy at 298.15 K (Hartree): -421.800719
Heat capacity at 298.15 K (cal/mol K): 27.244
Atomization energy at 0 K (kcal/mol): -1701.4774758111
Atomization energy at 298.15 K (kcal/mol): -1712.514104103
Atomization enthalpy at 298.15 K (kcal/mol): -1721.996392602
Atomization free energy at 298.15 K (kcal/mol): -1584.47277518