Molecule SMILES: C1C2CCC3CCC12O3
Rotational constants A, B, C (GHz): 2.37209, 2.16682, 1.49045
Dipole moment mu (Debye): 1.3535
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 969.1658
Zero-point vibrational energy (Hartree): 0.186454
Internal energy at 0 K (Hartree): -387.089487
Internal energy at 298.15 K (Hartree): -387.082481
Enthalpy at 298.15 K (Hartree): -387.081537
Free energy at 298.15 K (Hartree): -387.120496
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -2037.8078671041
Atomization energy at 298.15 K (kcal/mol): -2052.0761667461
Atomization enthalpy at 298.15 K (kcal/mol): -2063.931066774
Atomization free energy at 298.15 K (kcal/mol): -1894.6404337361