Molecule SMILES: NC(C#N)C1=NON=N1
Rotational constants A, B, C (GHz): 3.31645, 1.22797, 0.99574
Dipole moment mu (Debye): 3.5921
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2947
LUMO energy (Hartree): -0.0931
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1109.2439
Zero-point vibrational energy (Hartree): 0.077449
Internal energy at 0 K (Hartree): -464.919785
Internal energy at 298.15 K (Hartree): -464.911991
Enthalpy at 298.15 K (Hartree): -464.911046
Free energy at 298.15 K (Hartree): -464.953309
Heat capacity at 298.15 K (cal/mol K): 26.937
Atomization energy at 0 K (kcal/mol): -1188.982717894
Atomization energy at 298.15 K (kcal/mol): -1194.756428203
Atomization enthalpy at 298.15 K (kcal/mol): -1201.273736677
Atomization free energy at 298.15 K (kcal/mol): -1106.02226304