Molecule SMILES: CC12COC3C(C1)OC23
Rotational constants A, B, C (GHz): 2.44097, 2.16156, 1.58097
Dipole moment mu (Debye): 1.2685
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 914.9932
Zero-point vibrational energy (Hartree): 0.161525
Internal energy at 0 K (Hartree): -423.009272
Internal energy at 298.15 K (Hartree): -423.002402
Enthalpy at 298.15 K (Hartree): -423.001458
Free energy at 298.15 K (Hartree): -423.040062
Heat capacity at 298.15 K (cal/mol K): 28.74
Atomization energy at 0 K (kcal/mol): -1851.1389998201
Atomization energy at 298.15 K (kcal/mol): -1863.7149076891
Atomization enthalpy at 298.15 K (kcal/mol): -1874.383815707
Atomization free energy at 298.15 K (kcal/mol): -1720.949080081