Molecule SMILES: OCC1C(O)CC11CC1
Rotational constants A, B, C (GHz): 2.60614, 1.27409, 0.9742
Dipole moment mu (Debye): 3.1739
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1263.0652
Zero-point vibrational energy (Hartree): 0.182117
Internal energy at 0 K (Hartree): -424.192794
Internal energy at 298.15 K (Hartree): -424.183543
Enthalpy at 298.15 K (Hartree): -424.182598
Free energy at 298.15 K (Hartree): -424.226698
Heat capacity at 298.15 K (cal/mol K): 35.551
Atomization energy at 0 K (kcal/mol): -1965.958086604
Atomization energy at 298.15 K (kcal/mol): -1978.817001032
Atomization enthalpy at 298.15 K (kcal/mol): -1990.671273551
Atomization free energy at 298.15 K (kcal/mol): -1824.351268119