Molecule SMILES: c1c(n[nH]c1N)C#N
Rotational constants A, B, C (GHz): 7.26556, 1.30128, 1.10564
Dipole moment mu (Debye): 7.5481
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 976.8262
Zero-point vibrational energy (Hartree): 0.086597
Internal energy at 0 K (Hartree): -373.733948
Internal energy at 298.15 K (Hartree): -373.727036
Enthalpy at 298.15 K (Hartree): -373.726092
Free energy at 298.15 K (Hartree): -373.765018
Heat capacity at 298.15 K (cal/mol K): 25.214
Atomization energy at 0 K (kcal/mol): -1261.496402916
Atomization energy at 298.15 K (kcal/mol): -1267.824203672
Atomization enthalpy at 298.15 K (kcal/mol): -1274.342767164
Atomization free energy at 298.15 K (kcal/mol): -1180.001809086