Molecule SMILES: C1CC23CCC12CCO3
Rotational constants A, B, C (GHz): 2.33742, 1.83439, 1.76561
Dipole moment mu (Debye): 1.3499
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 961.9795
Zero-point vibrational energy (Hartree): 0.184637
Internal energy at 0 K (Hartree): -387.067356
Internal energy at 298.15 K (Hartree): -387.059907
Enthalpy at 298.15 K (Hartree): -387.058963
Free energy at 298.15 K (Hartree): -387.099016
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -2023.9204654251
Atomization energy at 298.15 K (kcal/mol): -2037.9107785801
Atomization enthalpy at 298.15 K (kcal/mol): -2049.765678608
Atomization free energy at 298.15 K (kcal/mol): -1881.1615404161