Molecule SMILES: OC1C2C3CCC1OC23
Rotational constants A, B, C (GHz): 2.34612, 1.93775, 1.81478
Dipole moment mu (Debye): 0.9162
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 902.5539
Zero-point vibrational energy (Hartree): 0.1628
Internal energy at 0 K (Hartree): -423.024178
Internal energy at 298.15 K (Hartree): -423.017168
Enthalpy at 298.15 K (Hartree): -423.016223
Free energy at 298.15 K (Hartree): -423.055281
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1860.4926489741
Atomization energy at 298.15 K (kcal/mol): -1872.9807055831
Atomization enthalpy at 298.15 K (kcal/mol): -1883.648986092
Atomization free energy at 298.15 K (kcal/mol): -1730.499139552