Molecule SMILES: Cn1c(cc(n1)N)C#N
Rotational constants A, B, C (GHz): 3.34098, 1.25195, 0.91695
Dipole moment mu (Debye): 3.3061
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1201.1684
Zero-point vibrational energy (Hartree): 0.114346
Internal energy at 0 K (Hartree): -413.02664
Internal energy at 298.15 K (Hartree): -413.018098
Enthalpy at 298.15 K (Hartree): -413.017154
Free energy at 298.15 K (Hartree): -413.06036
Heat capacity at 298.15 K (cal/mol K): 30.555
Atomization energy at 0 K (kcal/mol): -1540.972596282
Atomization energy at 298.15 K (kcal/mol): -1548.943843109
Atomization enthalpy at 298.15 K (kcal/mol): -1557.240767107
Atomization free energy at 298.15 K (kcal/mol): -1438.642821125