Molecule SMILES: OC12CC1OCC2
Rotational constants A, B, C (GHz): 4.6898, 2.67486, 2.17646
Dipole moment mu (Debye): 2.3383
Isotropic polarizability alpha (Bohr^3): 55.94
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 641.0189
Zero-point vibrational energy (Hartree): 0.125807
Internal energy at 0 K (Hartree): -345.633122
Internal energy at 298.15 K (Hartree): -345.62692
Enthalpy at 298.15 K (Hartree): -345.625976
Free energy at 298.15 K (Hartree): -345.662734
Heat capacity at 298.15 K (cal/mol K): 24.294
Atomization energy at 0 K (kcal/mol): -1423.1402112801
Atomization energy at 298.15 K (kcal/mol): -1432.579829167
Atomization enthalpy at 298.15 K (kcal/mol): -1440.878008183
Atomization free energy at 298.15 K (kcal/mol): -1323.8362845211