Molecule SMILES: c1cnnc(n1)C#N
Rotational constants A, B, C (GHz): 6.17342, 1.67668, 1.31856
Dipole moment mu (Debye): 5.4057
Isotropic polarizability alpha (Bohr^3): 61.34
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.1043
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 819.8218
Zero-point vibrational energy (Hartree): 0.062332
Internal energy at 0 K (Hartree): -372.510103
Internal energy at 298.15 K (Hartree): -372.504245
Enthalpy at 298.15 K (Hartree): -372.503301
Free energy at 298.15 K (Hartree): -372.540299
Heat capacity at 298.15 K (cal/mol K): 20.787
Atomization energy at 0 K (kcal/mol): -1121.374270725
Atomization energy at 298.15 K (kcal/mol): -1126.586360479
Atomization enthalpy at 298.15 K (kcal/mol): -1131.918931961
Atomization free energy at 298.15 K (kcal/mol): -1052.702195801