Molecule SMILES: OCC1CC11CC2OC12
Rotational constants A, B, C (GHz): 3.97082, 0.95623, 0.93036
Dipole moment mu (Debye): 1.6545
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1317.3089
Zero-point vibrational energy (Hartree): 0.15813
Internal energy at 0 K (Hartree): -422.956776
Internal energy at 298.15 K (Hartree): -422.948214
Enthalpy at 298.15 K (Hartree): -422.94727
Free energy at 298.15 K (Hartree): -422.990319
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1818.1972873561
Atomization energy at 298.15 K (kcal/mol): -1829.711449997
Atomization enthalpy at 298.15 K (kcal/mol): -1840.380358015
Atomization free energy at 298.15 K (kcal/mol): -1689.7348998941