Molecule SMILES: Cn1cnc(c1N)C#N
Rotational constants A, B, C (GHz): 3.4227, 1.32238, 0.96157
Dipole moment mu (Debye): 7.8061
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1154.8902
Zero-point vibrational energy (Hartree): 0.114608
Internal energy at 0 K (Hartree): -413.042018
Internal energy at 298.15 K (Hartree): -413.033562
Enthalpy at 298.15 K (Hartree): -413.032618
Free energy at 298.15 K (Hartree): -413.075205
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1550.622429684
Atomization energy at 298.15 K (kcal/mol): -1558.647642285
Atomization enthalpy at 298.15 K (kcal/mol): -1566.944566283
Atomization free energy at 298.15 K (kcal/mol): -1447.95819223