Molecule SMILES: OC1C2CCC1OC2
Rotational constants A, B, C (GHz): 3.11501, 2.179, 2.09948
Dipole moment mu (Debye): 0.9586
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 773.1923
Zero-point vibrational energy (Hartree): 0.15682
Internal energy at 0 K (Hartree): -384.947041
Internal energy at 298.15 K (Hartree): -384.94043
Enthalpy at 298.15 K (Hartree): -384.939486
Free energy at 298.15 K (Hartree): -384.977366
Heat capacity at 298.15 K (cal/mol K): 26.834
Atomization energy at 0 K (kcal/mol): -1715.9365381891
Atomization energy at 298.15 K (kcal/mol): -1727.785790636
Atomization enthalpy at 298.15 K (kcal/mol): -1737.862330158
Atomization free energy at 298.15 K (kcal/mol): -1594.58194517