Molecule SMILES: N=C1NC=NNC1=N
Rotational constants A, B, C (GHz): 3.33929, 2.45058, 1.41336
Dipole moment mu (Debye): 4.1639
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 804.5524
Zero-point vibrational energy (Hartree): 0.098644
Internal energy at 0 K (Hartree): -390.958302
Internal energy at 298.15 K (Hartree): -390.951658
Enthalpy at 298.15 K (Hartree): -390.950714
Free energy at 298.15 K (Hartree): -390.989325
Heat capacity at 298.15 K (cal/mol K): 25.07
Atomization energy at 0 K (kcal/mol): -1253.333765844
Atomization energy at 298.15 K (kcal/mol): -1260.717664247
Atomization enthalpy at 298.15 K (kcal/mol): -1267.829223744
Atomization free energy at 298.15 K (kcal/mol): -1164.816091286