Molecule SMILES: Cn1c(cnc1N)C#N
Rotational constants A, B, C (GHz): 3.43651, 1.33803, 0.97043
Dipole moment mu (Debye): 5.2475
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1136.7409
Zero-point vibrational energy (Hartree): 0.114808
Internal energy at 0 K (Hartree): -413.047798
Internal energy at 298.15 K (Hartree): -413.039364
Enthalpy at 298.15 K (Hartree): -413.03842
Free energy at 298.15 K (Hartree): -413.081034
Heat capacity at 298.15 K (cal/mol K): 30.243
Atomization energy at 0 K (kcal/mol): -1554.249431704
Atomization energy at 298.15 K (kcal/mol): -1562.288449503
Atomization enthalpy at 298.15 K (kcal/mol): -1570.585373501
Atomization free energy at 298.15 K (kcal/mol): -1451.615942191