Molecule SMILES: CNc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 6.90119, 1.31418, 1.11729
Dipole moment mu (Debye): 2.2354
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1033.4598
Zero-point vibrational energy (Hartree): 0.121436
Internal energy at 0 K (Hartree): -392.187521
Internal energy at 298.15 K (Hartree): -392.179553
Enthalpy at 298.15 K (Hartree): -392.178609
Free energy at 298.15 K (Hartree): -392.219606
Heat capacity at 298.15 K (cal/mol K): 28.82
Atomization energy at 0 K (kcal/mol): -1396.828131401
Atomization energy at 298.15 K (kcal/mol): -1405.158313376
Atomization enthalpy at 298.15 K (kcal/mol): -1413.455864883
Atomization free energy at 298.15 K (kcal/mol): -1295.605909629