Molecule SMILES: OC12CC3OC(C1)C23
Rotational constants A, B, C (GHz): 4.01547, 2.25463, 1.86791
Dipole moment mu (Debye): 1.2493
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 738.8765
Zero-point vibrational energy (Hartree): 0.131105
Internal energy at 0 K (Hartree): -383.686896
Internal energy at 298.15 K (Hartree): -383.6806
Enthalpy at 298.15 K (Hartree): -383.679656
Free energy at 298.15 K (Hartree): -383.716868
Heat capacity at 298.15 K (cal/mol K): 25.691
Atomization energy at 0 K (kcal/mol): -1553.035829298
Atomization energy at 298.15 K (kcal/mol): -1563.305641592
Atomization enthalpy at 298.15 K (kcal/mol): -1572.196189104
Atomization free energy at 298.15 K (kcal/mol): -1444.830687374