Molecule SMILES: CC12CC3C(OCC1)C23
Rotational constants A, B, C (GHz): 2.61794, 1.82784, 1.40415
Dipole moment mu (Debye): 1.4237
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1010.5895
Zero-point vibrational energy (Hartree): 0.184816
Internal energy at 0 K (Hartree): -387.066259
Internal energy at 298.15 K (Hartree): -387.058757
Enthalpy at 298.15 K (Hartree): -387.057813
Free energy at 298.15 K (Hartree): -387.097615
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -2023.2320880521
Atomization energy at 298.15 K (kcal/mol): -2037.1891432301
Atomization enthalpy at 298.15 K (kcal/mol): -2049.044043258
Atomization free energy at 298.15 K (kcal/mol): -1880.2824003071