Molecule SMILES: Cn1cc(nc1N)C#N
Rotational constants A, B, C (GHz): 3.98482, 1.11046, 0.87493
Dipole moment mu (Debye): 8.0098
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1251.9493
Zero-point vibrational energy (Hartree): 0.114617
Internal energy at 0 K (Hartree): -413.045665
Internal energy at 298.15 K (Hartree): -413.037249
Enthalpy at 298.15 K (Hartree): -413.036305
Free energy at 298.15 K (Hartree): -413.07881
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1552.910955007
Atomization energy at 298.15 K (kcal/mol): -1560.961267968
Atomization enthalpy at 298.15 K (kcal/mol): -1569.258191966
Atomization free energy at 298.15 K (kcal/mol): -1450.220362175