Molecule SMILES: OC1C2C3CC2C(O)C13
Rotational constants A, B, C (GHz): 3.15892, 1.51455, 1.27551
Dipole moment mu (Debye): 2.335
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1022.4646
Zero-point vibrational energy (Hartree): 0.161022
Internal energy at 0 K (Hartree): -422.978305
Internal energy at 298.15 K (Hartree): -422.970871
Enthalpy at 298.15 K (Hartree): -422.969927
Free energy at 298.15 K (Hartree): -423.009698
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1831.706928617
Atomization energy at 298.15 K (kcal/mol): -1843.92892141
Atomization enthalpy at 298.15 K (kcal/mol): -1854.597829428
Atomization free energy at 298.15 K (kcal/mol): -1701.895396805