Molecule SMILES: OC1C2CCC3(CC3)C12
Rotational constants A, B, C (GHz): 2.66718, 1.48823, 1.3193
Dipole moment mu (Debye): 1.1874
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1084.6501
Zero-point vibrational energy (Hartree): 0.184073
Internal energy at 0 K (Hartree): -387.07179
Internal energy at 298.15 K (Hartree): -387.063612
Enthalpy at 298.15 K (Hartree): -387.062668
Free energy at 298.15 K (Hartree): -387.104252
Heat capacity at 298.15 K (cal/mol K): 32.908
Atomization energy at 0 K (kcal/mol): -2026.7028403311
Atomization energy at 298.15 K (kcal/mol): -2040.2356994251
Atomization enthalpy at 298.15 K (kcal/mol): -2052.090599453
Atomization free energy at 298.15 K (kcal/mol): -1884.44717754