Molecule SMILES: N=C1NC(=N)N=CC=N1
Rotational constants A, B, C (GHz): 2.641, 1.75545, 1.13274
Dipole moment mu (Debye): 3.6512
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.1086
HOMO-LUMO gap (Hartree): 0.1376
Electronic spatial extent r2 (Bohr^2): 1016.7416
Zero-point vibrational energy (Hartree): 0.10356
Internal energy at 0 K (Hartree): -429.055622
Internal energy at 298.15 K (Hartree): -429.048274
Enthalpy at 298.15 K (Hartree): -429.04733
Free energy at 298.15 K (Hartree): -429.088191
Heat capacity at 298.15 K (cal/mol K): 27.334
Atomization energy at 0 K (kcal/mol): -1410.554890776
Atomization energy at 298.15 K (kcal/mol): -1418.386203096
Atomization enthalpy at 298.15 K (kcal/mol): -1426.090131089
Atomization free energy at 298.15 K (kcal/mol): -1313.880226727