Molecule SMILES: CNc1c(cn[nH]1)C#N
Rotational constants A, B, C (GHz): 2.23653, 1.57155, 0.93074
Dipole moment mu (Debye): 5.7398
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1188.3774
Zero-point vibrational energy (Hartree): 0.1149
Internal energy at 0 K (Hartree): -413.023147
Internal energy at 298.15 K (Hartree): -413.014709
Enthalpy at 298.15 K (Hartree): -413.013765
Free energy at 298.15 K (Hartree): -413.056623
Heat capacity at 298.15 K (cal/mol K): 30.089
Atomization energy at 0 K (kcal/mol): -1538.780707345
Atomization energy at 298.15 K (kcal/mol): -1546.817215108
Atomization enthalpy at 298.15 K (kcal/mol): -1555.114139106
Atomization free energy at 298.15 K (kcal/mol): -1436.297819992