Molecule SMILES: OC12C3CCC1COC23
Rotational constants A, B, C (GHz): 2.20172, 1.95955, 1.69052
Dipole moment mu (Debye): 1.2198
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 934.7618
Zero-point vibrational energy (Hartree): 0.161691
Internal energy at 0 K (Hartree): -423.019513
Internal energy at 298.15 K (Hartree): -423.0123
Enthalpy at 298.15 K (Hartree): -423.011356
Free energy at 298.15 K (Hartree): -423.050736
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1857.5653194891
Atomization energy at 298.15 K (kcal/mol): -1869.925991771
Atomization enthalpy at 298.15 K (kcal/mol): -1880.594899789
Atomization free energy at 298.15 K (kcal/mol): -1727.647111147