Molecule SMILES: CNc1c(nn[nH]1)C#N
Rotational constants A, B, C (GHz): 2.30653, 1.56269, 0.939
Dipole moment mu (Debye): 7.873
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1166.0316
Zero-point vibrational energy (Hartree): 0.102333
Internal energy at 0 K (Hartree): -429.054505
Internal energy at 298.15 K (Hartree): -429.046175
Enthalpy at 298.15 K (Hartree): -429.04523
Free energy at 298.15 K (Hartree): -429.087971
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1409.853963223
Atomization energy at 298.15 K (kcal/mol): -1417.069061705
Atomization enthalpy at 298.15 K (kcal/mol): -1424.772362189
Atomization free energy at 298.15 K (kcal/mol): -1313.742174747