Molecule SMILES: C1CC2CCOCCC12
Rotational constants A, B, C (GHz): 2.77781, 1.40672, 1.03903
Dipole moment mu (Debye): 1.2304
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1218.4747
Zero-point vibrational energy (Hartree): 0.208907
Internal energy at 0 K (Hartree): -388.287764
Internal energy at 298.15 K (Hartree): -388.279619
Enthalpy at 298.15 K (Hartree): -388.278675
Free energy at 298.15 K (Hartree): -388.320526
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -2161.885849183
Atomization energy at 298.15 K (kcal/mol): -2177.2165215621
Atomization enthalpy at 298.15 K (kcal/mol): -2190.2574136
Atomization free energy at 298.15 K (kcal/mol): -2006.44747732