Molecule SMILES: CC12OC1C1(O)COC21
Rotational constants A, B, C (GHz): 2.7948, 1.58473, 1.37303
Dipole moment mu (Debye): 2.1919
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 999.1749
Zero-point vibrational energy (Hartree): 0.133916
Internal energy at 0 K (Hartree): -458.887425
Internal energy at 298.15 K (Hartree): -458.87949
Enthalpy at 298.15 K (Hartree): -458.878546
Free energy at 298.15 K (Hartree): -458.919376
Heat capacity at 298.15 K (cal/mol K): 31.059
Atomization energy at 0 K (kcal/mol): -1638.3456778481
Atomization energy at 298.15 K (kcal/mol): -1648.475555635
Atomization enthalpy at 298.15 K (kcal/mol): -1657.958471643
Atomization free energy at 298.15 K (kcal/mol): -1521.999234158