Molecule SMILES: NC1(C#N)C2CNC12
Rotational constants A, B, C (GHz): 4.68739, 1.60488, 1.45394
Dipole moment mu (Debye): 4.5566
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 870.1194
Zero-point vibrational energy (Hartree): 0.120385
Internal energy at 0 K (Hartree): -358.791117
Internal energy at 298.15 K (Hartree): -358.783871
Enthalpy at 298.15 K (Hartree): -358.782927
Free energy at 298.15 K (Hartree): -358.822348
Heat capacity at 298.15 K (cal/mol K): 27.428
Atomization energy at 0 K (kcal/mol): -1445.632016367
Atomization energy at 298.15 K (kcal/mol): -1454.416514858
Atomization enthalpy at 298.15 K (kcal/mol): -1462.714066365
Atomization free energy at 298.15 K (kcal/mol): -1344.490115747