Molecule SMILES: C1CC11OCC11CCO1
Rotational constants A, B, C (GHz): 2.73554, 1.51183, 1.26589
Dipole moment mu (Debye): 2.2392
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1072.2788
Zero-point vibrational energy (Hartree): 0.158649
Internal energy at 0 K (Hartree): -422.969965
Internal energy at 298.15 K (Hartree): -422.961845
Enthalpy at 298.15 K (Hartree): -422.960901
Free energy at 298.15 K (Hartree): -423.00297
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1826.4735035571
Atomization energy at 298.15 K (kcal/mol): -1838.265025176
Atomization enthalpy at 298.15 K (kcal/mol): -1848.933933194
Atomization free energy at 298.15 K (kcal/mol): -1697.673516253