Molecule SMILES: C1OC2CC3OCC3C12
Rotational constants A, B, C (GHz): 2.80911, 1.77407, 1.48424
Dipole moment mu (Debye): 2.9747
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 953.3783
Zero-point vibrational energy (Hartree): 0.162037
Internal energy at 0 K (Hartree): -422.993761
Internal energy at 298.15 K (Hartree): -422.986732
Enthalpy at 298.15 K (Hartree): -422.985788
Free energy at 298.15 K (Hartree): -423.026317
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1841.4057077211
Atomization energy at 298.15 K (kcal/mol): -1853.881841659
Atomization enthalpy at 298.15 K (kcal/mol): -1864.550749677
Atomization free energy at 298.15 K (kcal/mol): -1712.323968876