Molecule SMILES: OC1CC11CC2OCC12
Rotational constants A, B, C (GHz): 3.16556, 1.24254, 1.22568
Dipole moment mu (Debye): 1.3153
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1112.1308
Zero-point vibrational energy (Hartree): 0.159091
Internal energy at 0 K (Hartree): -422.964231
Internal energy at 298.15 K (Hartree): -422.956206
Enthalpy at 298.15 K (Hartree): -422.955262
Free energy at 298.15 K (Hartree): -422.996971
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1822.8753669511
Atomization energy at 298.15 K (kcal/mol): -1834.7265019251
Atomization enthalpy at 298.15 K (kcal/mol): -1845.395409943
Atomization free energy at 298.15 K (kcal/mol): -1693.909089762