Molecule SMILES: CC12CC1N(CC#N)C2
Rotational constants A, B, C (GHz): 4.58809, 0.92378, 0.83782
Dipole moment mu (Debye): 4.6053
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1390.3071
Zero-point vibrational energy (Hartree): 0.158789
Internal energy at 0 K (Hartree): -382.037377
Internal energy at 298.15 K (Hartree): -382.028582
Enthalpy at 298.15 K (Hartree): -382.027638
Free energy at 298.15 K (Hartree): -382.071153
Heat capacity at 298.15 K (cal/mol K): 32.815
Atomization energy at 0 K (kcal/mol): -1844.575883189
Atomization energy at 298.15 K (kcal/mol): -1855.943836233
Atomization enthalpy at 298.15 K (kcal/mol): -1866.612744251
Atomization free energy at 298.15 K (kcal/mol): -1716.15553883