Molecule SMILES: CC12COC(C1)C1OC21
Rotational constants A, B, C (GHz): 2.36954, 2.15138, 1.51884
Dipole moment mu (Debye): 1.2568
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 932.329
Zero-point vibrational energy (Hartree): 0.161206
Internal energy at 0 K (Hartree): -423.012356
Internal energy at 298.15 K (Hartree): -423.005333
Enthalpy at 298.15 K (Hartree): -423.004388
Free energy at 298.15 K (Hartree): -423.043251
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1853.0742375761
Atomization energy at 298.15 K (kcal/mol): -1865.554136568
Atomization enthalpy at 298.15 K (kcal/mol): -1876.222417077
Atomization free energy at 298.15 K (kcal/mol): -1722.950206282