Molecule SMILES: C1CC23CCCC12O3
Rotational constants A, B, C (GHz): 3.87052, 2.16323, 1.83915
Dipole moment mu (Debye): 2.012
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 797.3973
Zero-point vibrational energy (Hartree): 0.155814
Internal energy at 0 K (Hartree): -347.776335
Internal energy at 298.15 K (Hartree): -347.769861
Enthalpy at 298.15 K (Hartree): -347.768916
Free energy at 298.15 K (Hartree): -347.806479
Heat capacity at 298.15 K (cal/mol K): 26.576
Atomization energy at 0 K (kcal/mol): -1745.4928395981
Atomization energy at 298.15 K (kcal/mol): -1757.4286882871
Atomization enthalpy at 298.15 K (kcal/mol): -1767.5046003
Atomization free energy at 298.15 K (kcal/mol): -1624.2806911221