Molecule SMILES: CN=C1C=NNC=N1
Rotational constants A, B, C (GHz): 5.35331, 1.61854, 1.25236
Dipole moment mu (Debye): 3.6437
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 922.0974
Zero-point vibrational energy (Hartree): 0.109117
Internal energy at 0 K (Hartree): -374.903765
Internal energy at 298.15 K (Hartree): -374.896594
Enthalpy at 298.15 K (Hartree): -374.89565
Free energy at 298.15 K (Hartree): -374.935789
Heat capacity at 298.15 K (cal/mol K): 25.449
Atomization energy at 0 K (kcal/mol): -1367.715478855
Atomization energy at 298.15 K (kcal/mol): -1375.657860268
Atomization enthalpy at 298.15 K (kcal/mol): -1383.36241577
Atomization free energy at 298.15 K (kcal/mol): -1273.448566839