Molecule SMILES: OC12CC3CC1OC23
Rotational constants A, B, C (GHz): 3.36645, 2.5986, 2.05643
Dipole moment mu (Debye): 2.5401
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 713.6155
Zero-point vibrational energy (Hartree): 0.132063
Internal energy at 0 K (Hartree): -383.691479
Internal energy at 298.15 K (Hartree): -383.685436
Enthalpy at 298.15 K (Hartree): -383.684492
Free energy at 298.15 K (Hartree): -383.721196
Heat capacity at 298.15 K (cal/mol K): 25.112
Atomization energy at 0 K (kcal/mol): -1555.9117030451
Atomization energy at 298.15 K (kcal/mol): -1566.340275116
Atomization enthalpy at 298.15 K (kcal/mol): -1575.230822628
Atomization free energy at 298.15 K (kcal/mol): -1447.546546326