Molecule SMILES: CC12COC3C1OC23
Rotational constants A, B, C (GHz): 3.24454, 2.76222, 1.81948
Dipole moment mu (Debye): 1.5287
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 744.1444
Zero-point vibrational energy (Hartree): 0.13101
Internal energy at 0 K (Hartree): -383.673432
Internal energy at 298.15 K (Hartree): -383.667188
Enthalpy at 298.15 K (Hartree): -383.666244
Free energy at 298.15 K (Hartree): -383.703385
Heat capacity at 298.15 K (cal/mol K): 25.283
Atomization energy at 0 K (kcal/mol): -1544.587048122
Atomization energy at 298.15 K (kcal/mol): -1554.889490884
Atomization enthalpy at 298.15 K (kcal/mol): -1563.780038396
Atomization free energy at 298.15 K (kcal/mol): -1436.369983527