Molecule SMILES: CC12OC3CC1OCC23
Rotational constants A, B, C (GHz): 2.42822, 2.11259, 1.67999
Dipole moment mu (Debye): 1.0484
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 905.422
Zero-point vibrational energy (Hartree): 0.161491
Internal energy at 0 K (Hartree): -423.013041
Internal energy at 298.15 K (Hartree): -423.006114
Enthalpy at 298.15 K (Hartree): -423.00517
Free energy at 298.15 K (Hartree): -423.043905
Heat capacity at 298.15 K (cal/mol K): 28.831
Atomization energy at 0 K (kcal/mol): -1853.5040812411
Atomization energy at 298.15 K (kcal/mol): -1866.0442210971
Atomization enthalpy at 298.15 K (kcal/mol): -1876.713129115
Atomization free energy at 298.15 K (kcal/mol): -1723.3605971681