Molecule SMILES: CNc1cn[nH]c1NC
Rotational constants A, B, C (GHz): 2.19362, 1.44092, 0.92526
Dipole moment mu (Debye): 2.7879
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1293.7499
Zero-point vibrational energy (Hartree): 0.16124
Internal energy at 0 K (Hartree): -415.38406
Internal energy at 298.15 K (Hartree): -415.374592
Enthalpy at 298.15 K (Hartree): -415.373648
Free energy at 298.15 K (Hartree): -415.418975
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1764.571623234
Atomization energy at 298.15 K (kcal/mol): -1775.516007703
Atomization enthalpy at 298.15 K (kcal/mol): -1786.184915721
Atomization free energy at 298.15 K (kcal/mol): -1636.249797788