Molecule SMILES: CC12OC1C1OCC21
Rotational constants A, B, C (GHz): 4.44075, 1.93897, 1.74252
Dipole moment mu (Debye): 3.0403
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 796.5597
Zero-point vibrational energy (Hartree): 0.130163
Internal energy at 0 K (Hartree): -383.669332
Internal energy at 298.15 K (Hartree): -383.662696
Enthalpy at 298.15 K (Hartree): -383.661752
Free energy at 298.15 K (Hartree): -383.699799
Heat capacity at 298.15 K (cal/mol K): 26.016
Atomization energy at 0 K (kcal/mol): -1542.0142612221
Atomization energy at 298.15 K (kcal/mol): -1552.070720456
Atomization enthalpy at 298.15 K (kcal/mol): -1560.961267968
Atomization free energy at 298.15 K (kcal/mol): -1434.119736253