Molecule SMILES: CNc1cnc(o1)N
Rotational constants A, B, C (GHz): 5.03486, 1.41963, 1.17847
Dipole moment mu (Debye): 2.6589
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1006.265
Zero-point vibrational energy (Hartree): 0.120324
Internal energy at 0 K (Hartree): -396.005013
Internal energy at 298.15 K (Hartree): -395.997274
Enthalpy at 298.15 K (Hartree): -395.99633
Free energy at 298.15 K (Hartree): -396.037327
Heat capacity at 298.15 K (cal/mol K): 28.177
Atomization energy at 0 K (kcal/mol): -1443.177828668
Atomization energy at 298.15 K (kcal/mol): -1451.652337713
Atomization enthalpy at 298.15 K (kcal/mol): -1459.94988922
Atomization free energy at 298.15 K (kcal/mol): -1342.459496623