Molecule SMILES: C1CC2OCCC2O1
Rotational constants A, B, C (GHz): 3.40425, 2.26706, 1.78174
Dipole moment mu (Debye): 0.4262
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 799.6832
Zero-point vibrational energy (Hartree): 0.156783
Internal energy at 0 K (Hartree): -384.955577
Internal energy at 298.15 K (Hartree): -384.948891
Enthalpy at 298.15 K (Hartree): -384.947947
Free energy at 298.15 K (Hartree): -384.986712
Heat capacity at 298.15 K (cal/mol K): 25.735
Atomization energy at 0 K (kcal/mol): -1721.2929550131
Atomization energy at 298.15 K (kcal/mol): -1733.095144285
Atomization enthalpy at 298.15 K (kcal/mol): -1743.171683807
Atomization free energy at 298.15 K (kcal/mol): -1600.446644284