Molecule SMILES: COC(CO)C1CCO1
Rotational constants A, B, C (GHz): 2.12998, 1.29305, 0.88206
Dipole moment mu (Debye): 2.8268
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1362.5558
Zero-point vibrational energy (Hartree): 0.181486
Internal energy at 0 K (Hartree): -461.324149
Internal energy at 298.15 K (Hartree): -461.314233
Enthalpy at 298.15 K (Hartree): -461.313289
Free energy at 298.15 K (Hartree): -461.359798
Heat capacity at 298.15 K (cal/mol K): 35.236
Atomization energy at 0 K (kcal/mol): -1911.7086785361
Atomization energy at 298.15 K (kcal/mol): -1924.14967197
Atomization enthalpy at 298.15 K (kcal/mol): -1936.004571998
Atomization free energy at 298.15 K (kcal/mol): -1770.940839584