Molecule SMILES: NC1C2CC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.47379, 1.66607, 1.23687
Dipole moment mu (Debye): 5.6409
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1043.8408
Zero-point vibrational energy (Hartree): 0.150547
Internal energy at 0 K (Hartree): -398.103957
Internal energy at 298.15 K (Hartree): -398.096039
Enthalpy at 298.15 K (Hartree): -398.095095
Free energy at 298.15 K (Hartree): -398.136156
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1737.751261065
Atomization energy at 298.15 K (kcal/mol): -1748.7803592491
Atomization enthalpy at 298.15 K (kcal/mol): -1758.856271262
Atomization free energy at 298.15 K (kcal/mol): -1614.7187089801