Molecule SMILES: OCC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.93951, 1.85873, 1.5647
Dipole moment mu (Debye): 1.8475
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 838.8716
Zero-point vibrational energy (Hartree): 0.130032
Internal energy at 0 K (Hartree): -383.634019
Internal energy at 298.15 K (Hartree): -383.627087
Enthalpy at 298.15 K (Hartree): -383.626143
Free energy at 298.15 K (Hartree): -383.665247
Heat capacity at 298.15 K (cal/mol K): 26.506
Atomization energy at 0 K (kcal/mol): -1519.8550359051
Atomization energy at 298.15 K (kcal/mol): -1529.7257524751
Atomization enthalpy at 298.15 K (kcal/mol): -1538.616299987
Atomization free energy at 298.15 K (kcal/mol): -1412.4380452851