Molecule SMILES: CN=c1ccnc[nH]1
Rotational constants A, B, C (GHz): 5.24426, 1.61254, 1.24298
Dipole moment mu (Debye): 2.4987
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 938.5412
Zero-point vibrational energy (Hartree): 0.1214
Internal energy at 0 K (Hartree): -358.879945
Internal energy at 298.15 K (Hartree): -358.87297
Enthalpy at 298.15 K (Hartree): -358.872026
Free energy at 298.15 K (Hartree): -358.911123
Heat capacity at 298.15 K (cal/mol K): 25.922
Atomization energy at 0 K (kcal/mol): -1501.372385819
Atomization energy at 298.15 K (kcal/mol): -1510.326939249
Atomization enthalpy at 298.15 K (kcal/mol): -1518.624490756
Atomization free energy at 298.15 K (kcal/mol): -1400.197227222