Molecule SMILES: OCC12CC1CCO2
Rotational constants A, B, C (GHz): 4.04735, 1.64617, 1.40288
Dipole moment mu (Debye): 2.4528
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 931.3896
Zero-point vibrational energy (Hartree): 0.154856
Internal energy at 0 K (Hartree): -384.925027
Internal energy at 298.15 K (Hartree): -384.917515
Enthalpy at 298.15 K (Hartree): -384.91657
Free energy at 298.15 K (Hartree): -384.956817
Heat capacity at 298.15 K (cal/mol K): 28.806
Atomization energy at 0 K (kcal/mol): -1702.1225550631
Atomization energy at 298.15 K (kcal/mol): -1713.406421901
Atomization enthalpy at 298.15 K (kcal/mol): -1723.482333914
Atomization free energy at 298.15 K (kcal/mol): -1581.6872627291