Molecule SMILES: CC1CCOCC1C
Rotational constants A, B, C (GHz): 2.75739, 1.93354, 1.3992
Dipole moment mu (Debye): 1.295
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 996.9684
Zero-point vibrational energy (Hartree): 0.201893
Internal energy at 0 K (Hartree): -350.223865
Internal energy at 298.15 K (Hartree): -350.215588
Enthalpy at 298.15 K (Hartree): -350.214644
Free energy at 298.15 K (Hartree): -350.255905
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -2025.63670254
Atomization energy at 298.15 K (kcal/mol): -2039.9953634781
Atomization enthalpy at 298.15 K (kcal/mol): -2052.44388702
Atomization free energy at 298.15 K (kcal/mol): -1878.872387584