Molecule SMILES: C1OC11CCC11CCO1
Rotational constants A, B, C (GHz): 2.61516, 1.57752, 1.27992
Dipole moment mu (Debye): 2.9367
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1062.7302
Zero-point vibrational energy (Hartree): 0.158607
Internal energy at 0 K (Hartree): -422.971427
Internal energy at 298.15 K (Hartree): -422.963258
Enthalpy at 298.15 K (Hartree): -422.962314
Free energy at 298.15 K (Hartree): -423.004739
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1827.3909217151
Atomization energy at 298.15 K (kcal/mol): -1839.1516953931
Atomization enthalpy at 298.15 K (kcal/mol): -1849.820603411
Atomization free energy at 298.15 K (kcal/mol): -1698.7835796741