Molecule SMILES: NC1C2CCNC12C#N
Rotational constants A, B, C (GHz): 2.40836, 1.53208, 1.21435
Dipole moment mu (Debye): 3.2236
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1081.7423
Zero-point vibrational energy (Hartree): 0.150594
Internal energy at 0 K (Hartree): -398.120631
Internal energy at 298.15 K (Hartree): -398.112519
Enthalpy at 298.15 K (Hartree): -398.111575
Free energy at 298.15 K (Hartree): -398.153097
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1748.214346131
Atomization energy at 298.15 K (kcal/mol): -1759.1217075691
Atomization enthalpy at 298.15 K (kcal/mol): -1769.197619582
Atomization free energy at 298.15 K (kcal/mol): -1625.349338949