Molecule SMILES: OC12CC1C1OCC21
Rotational constants A, B, C (GHz): 4.22583, 1.94073, 1.72617
Dipole moment mu (Debye): 1.7125
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 788.1584
Zero-point vibrational energy (Hartree): 0.130802
Internal energy at 0 K (Hartree): -383.667555
Internal energy at 298.15 K (Hartree): -383.660982
Enthalpy at 298.15 K (Hartree): -383.660037
Free energy at 298.15 K (Hartree): -383.697888
Heat capacity at 298.15 K (cal/mol K): 26.363
Atomization energy at 0 K (kcal/mol): -1540.8991777291
Atomization energy at 298.15 K (kcal/mol): -1550.99517003
Atomization enthalpy at 298.15 K (kcal/mol): -1559.885090033
Atomization free energy at 298.15 K (kcal/mol): -1432.920566554