Molecule SMILES: CC1OCC(O1)C1CO1
Rotational constants A, B, C (GHz): 3.2098, 1.22567, 1.04823
Dipole moment mu (Debye): 1.5381
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1198.829
Zero-point vibrational energy (Hartree): 0.158988
Internal energy at 0 K (Hartree): -460.143515
Internal energy at 298.15 K (Hartree): -460.134965
Enthalpy at 298.15 K (Hartree): -460.13402
Free energy at 298.15 K (Hartree): -460.177401
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1798.7018377441
Atomization energy at 298.15 K (kcal/mol): -1810.2229029841
Atomization enthalpy at 298.15 K (kcal/mol): -1820.8911834931
Atomization free energy at 298.15 K (kcal/mol): -1670.198662197