Molecule SMILES: C1CC11CCC11CCO1
Rotational constants A, B, C (GHz): 2.57254, 1.55058, 1.26762
Dipole moment mu (Debye): 1.459
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1103.6721
Zero-point vibrational energy (Hartree): 0.182865
Internal energy at 0 K (Hartree): -387.051194
Internal energy at 298.15 K (Hartree): -387.042879
Enthalpy at 298.15 K (Hartree): -387.041935
Free energy at 298.15 K (Hartree): -387.08424
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -2013.7786649671
Atomization energy at 298.15 K (kcal/mol): -2027.2255553281
Atomization enthalpy at 298.15 K (kcal/mol): -2039.080455356
Atomization free energy at 298.15 K (kcal/mol): -1871.8894674321