Molecule SMILES: c1c(c[nH]c1N)C#N
Rotational constants A, B, C (GHz): 6.86014, 1.27237, 1.07718
Dipole moment mu (Debye): 6.5633
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1011.4667
Zero-point vibrational energy (Hartree): 0.098174
Internal energy at 0 K (Hartree): -357.696123
Internal energy at 298.15 K (Hartree): -357.68899
Enthalpy at 298.15 K (Hartree): -357.688046
Free energy at 298.15 K (Hartree): -357.727443
Heat capacity at 298.15 K (cal/mol K): 26.319
Atomization energy at 0 K (kcal/mol): -1386.365046335
Atomization energy at 298.15 K (kcal/mol): -1393.443347855
Atomization enthalpy at 298.15 K (kcal/mol): -1400.554907352
Atomization free energy at 298.15 K (kcal/mol): -1298.649955788