Molecule SMILES: c1[nH]c2c(n1)CN=CN2
Rotational constants A, B, C (GHz): 3.78094, 1.64846, 1.15787
Dipole moment mu (Debye): 5.4527
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 979.996
Zero-point vibrational energy (Hartree): 0.117395
Internal energy at 0 K (Hartree): -413.028794
Internal energy at 298.15 K (Hartree): -413.02207
Enthalpy at 298.15 K (Hartree): -413.021125
Free energy at 298.15 K (Hartree): -413.059924
Heat capacity at 298.15 K (cal/mol K): 26.35
Atomization energy at 0 K (kcal/mol): -1542.324250668
Atomization energy at 298.15 K (kcal/mol): -1551.436308857
Atomization enthalpy at 298.15 K (kcal/mol): -1559.732605346
Atomization free energy at 298.15 K (kcal/mol): -1438.369227201