Molecule SMILES: C1C2(C13COC3)COC2
Rotational constants A, B, C (GHz): 3.40191, 1.10351, 1.09316
Dipole moment mu (Debye): 1.8809
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1196.0833
Zero-point vibrational energy (Hartree): 0.158878
Internal energy at 0 K (Hartree): -422.954062
Internal energy at 298.15 K (Hartree): -422.945827
Enthalpy at 298.15 K (Hartree): -422.944882
Free energy at 298.15 K (Hartree): -422.98752
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1816.4942279301
Atomization energy at 298.15 K (kcal/mol): -1828.213586014
Atomization enthalpy at 298.15 K (kcal/mol): -1838.881866523
Atomization free energy at 298.15 K (kcal/mol): -1687.978502203