Molecule SMILES: OCC12CC3OC1C23
Rotational constants A, B, C (GHz): 4.58479, 1.60233, 1.54662
Dipole moment mu (Debye): 2.2384
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 863.6138
Zero-point vibrational energy (Hartree): 0.130594
Internal energy at 0 K (Hartree): -383.657846
Internal energy at 298.15 K (Hartree): -383.650949
Enthalpy at 298.15 K (Hartree): -383.650005
Free energy at 298.15 K (Hartree): -383.689137
Heat capacity at 298.15 K (cal/mol K): 26.466
Atomization energy at 0 K (kcal/mol): -1534.8066928481
Atomization energy at 298.15 K (kcal/mol): -1544.6993722331
Atomization enthalpy at 298.15 K (kcal/mol): -1553.589919745
Atomization free energy at 298.15 K (kcal/mol): -1427.429235295