Molecule SMILES: NC(C#N)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.31858, 1.21601, 1.01821
Dipole moment mu (Debye): 2.5173
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1119.7039
Zero-point vibrational energy (Hartree): 0.090702
Internal energy at 0 K (Hartree): -448.920136
Internal energy at 298.15 K (Hartree): -448.912347
Enthalpy at 298.15 K (Hartree): -448.911402
Free energy at 298.15 K (Hartree): -448.953631
Heat capacity at 298.15 K (cal/mol K): 27.201
Atomization energy at 0 K (kcal/mol): -1337.807144897
Atomization energy at 298.15 K (kcal/mol): -1344.473173004
Atomization enthalpy at 298.15 K (kcal/mol): -1351.583477483
Atomization free energy at 298.15 K (kcal/mol): -1248.451118315