Molecule SMILES: CC12CC(C1)C(N2)C#N
Rotational constants A, B, C (GHz): 3.52669, 1.23482, 1.13761
Dipole moment mu (Debye): 4.9978
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1138.1136
Zero-point vibrational energy (Hartree): 0.161297
Internal energy at 0 K (Hartree): -382.067308
Internal energy at 298.15 K (Hartree): -382.059451
Enthalpy at 298.15 K (Hartree): -382.058507
Free energy at 298.15 K (Hartree): -382.099423
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -1863.3578550681
Atomization energy at 298.15 K (kcal/mol): -1875.3144115541
Atomization enthalpy at 298.15 K (kcal/mol): -1885.983319572
Atomization free energy at 298.15 K (kcal/mol): -1733.8952182601