Molecule SMILES: CNc1c(c[nH]n1)C#N
Rotational constants A, B, C (GHz): 2.26126, 1.56792, 0.93287
Dipole moment mu (Debye): 4.0206
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1186.7568
Zero-point vibrational energy (Hartree): 0.114965
Internal energy at 0 K (Hartree): -413.025369
Internal energy at 298.15 K (Hartree): -413.017
Enthalpy at 298.15 K (Hartree): -413.016056
Free energy at 298.15 K (Hartree): -413.058676
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1540.175032343
Atomization energy at 298.15 K (kcal/mol): -1548.254838227
Atomization enthalpy at 298.15 K (kcal/mol): -1556.551762225
Atomization free energy at 298.15 K (kcal/mol): -1437.586095969