Molecule SMILES: CNc1c(cno1)C#N
Rotational constants A, B, C (GHz): 2.33271, 1.54037, 0.93368
Dipole moment mu (Debye): 3.775
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1172.3738
Zero-point vibrational energy (Hartree): 0.101674
Internal energy at 0 K (Hartree): -432.879074
Internal energy at 298.15 K (Hartree): -432.870702
Enthalpy at 298.15 K (Hartree): -432.869758
Free energy at 298.15 K (Hartree): -432.912831
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1460.644541683
Atomization energy at 298.15 K (kcal/mol): -1467.833912296
Atomization enthalpy at 298.15 K (kcal/mol): -1475.537840289
Atomization free energy at 298.15 K (kcal/mol): -1365.075548492