Molecule SMILES: OC1CCC23CCC12O3
Rotational constants A, B, C (GHz): 2.58969, 1.82024, 1.44172
Dipole moment mu (Debye): 2.0255
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 976.944
Zero-point vibrational energy (Hartree): 0.160114
Internal energy at 0 K (Hartree): -422.989647
Internal energy at 298.15 K (Hartree): -422.981943
Enthalpy at 298.15 K (Hartree): -422.980999
Free energy at 298.15 K (Hartree): -423.021406
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1838.8241356951
Atomization energy at 298.15 K (kcal/mol): -1850.876701058
Atomization enthalpy at 298.15 K (kcal/mol): -1861.545609076
Atomization free energy at 298.15 K (kcal/mol): -1709.242272177