Molecule SMILES: OC1C2CC3(CN3)C12
Rotational constants A, B, C (GHz): 3.73721, 1.95059, 1.67413
Dipole moment mu (Debye): 1.9928
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 826.5509
Zero-point vibrational energy (Hartree): 0.143172
Internal energy at 0 K (Hartree): -363.795214
Internal energy at 298.15 K (Hartree): -363.788166
Enthalpy at 298.15 K (Hartree): -363.787222
Free energy at 298.15 K (Hartree): -363.826189
Heat capacity at 298.15 K (cal/mol K): 27.88
Atomization energy at 0 K (kcal/mol): -1608.735410665
Atomization energy at 298.15 K (kcal/mol): -1619.4218889351
Atomization enthalpy at 298.15 K (kcal/mol): -1628.905432452
Atomization free energy at 298.15 K (kcal/mol): -1494.4220961351