Molecule SMILES: CC12CC(CO1)C21CN1
Rotational constants A, B, C (GHz): 2.34923, 1.84516, 1.49425
Dipole moment mu (Debye): 0.5133
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 995.7434
Zero-point vibrational energy (Hartree): 0.171942
Internal energy at 0 K (Hartree): -403.099498
Internal energy at 298.15 K (Hartree): -403.091652
Enthalpy at 298.15 K (Hartree): -403.090708
Free energy at 298.15 K (Hartree): -403.131277
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1895.485688359
Atomization energy at 298.15 K (kcal/mol): -1908.3377001881
Atomization enthalpy at 298.15 K (kcal/mol): -1919.599604211
Atomization free energy at 298.15 K (kcal/mol): -1759.1788108881