Molecule SMILES: CNc1nnc(o1)NC
Rotational constants A, B, C (GHz): 6.52617, 0.87813, 0.78398
Dipole moment mu (Debye): 4.2042
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1456.8034
Zero-point vibrational energy (Hartree): 0.136562
Internal energy at 0 K (Hartree): -451.333216
Internal energy at 298.15 K (Hartree): -451.32396
Enthalpy at 298.15 K (Hartree): -451.323015
Free energy at 298.15 K (Hartree): -451.367615
Heat capacity at 298.15 K (cal/mol K): 32.364
Atomization energy at 0 K (kcal/mol): -1596.333322789
Atomization energy at 298.15 K (kcal/mol): -1605.633006169
Atomization enthalpy at 298.15 K (kcal/mol): -1615.115294668
Atomization free energy at 298.15 K (kcal/mol): -1480.802640799