Molecule SMILES: c1cnnc(n1)NC=N
Rotational constants A, B, C (GHz): 4.49446, 1.19062, 0.94127
Dipole moment mu (Debye): 4.0996
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1164.3205
Zero-point vibrational energy (Hartree): 0.103308
Internal energy at 0 K (Hartree): -429.055881
Internal energy at 298.15 K (Hartree): -429.048489
Enthalpy at 298.15 K (Hartree): -429.047545
Free energy at 298.15 K (Hartree): -429.088685
Heat capacity at 298.15 K (cal/mol K): 26.634
Atomization energy at 0 K (kcal/mol): -1410.717415607
Atomization energy at 298.15 K (kcal/mol): -1418.521117531
Atomization enthalpy at 298.15 K (kcal/mol): -1426.225045524
Atomization free energy at 298.15 K (kcal/mol): -1314.190216173