Molecule SMILES: CC12OC1C1COC21
Rotational constants A, B, C (GHz): 4.28138, 1.99853, 1.76137
Dipole moment mu (Debye): 2.7617
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 792.6232
Zero-point vibrational energy (Hartree): 0.130173
Internal energy at 0 K (Hartree): -383.669578
Internal energy at 298.15 K (Hartree): -383.662917
Enthalpy at 298.15 K (Hartree): -383.661973
Free energy at 298.15 K (Hartree): -383.700083
Heat capacity at 298.15 K (cal/mol K): 26.027
Atomization energy at 0 K (kcal/mol): -1542.1686284361
Atomization energy at 298.15 K (kcal/mol): -1552.209399945
Atomization enthalpy at 298.15 K (kcal/mol): -1561.099947457
Atomization free energy at 298.15 K (kcal/mol): -1434.297948809