Molecule SMILES: CNC1=C(N=NO1)C#N
Rotational constants A, B, C (GHz): 2.27214, 1.36038, 0.85552
Dipole moment mu (Debye): 1.7255
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1248.5504
Zero-point vibrational energy (Hartree): 0.087747
Internal energy at 0 K (Hartree): -448.94249
Internal energy at 298.15 K (Hartree): -448.933136
Enthalpy at 298.15 K (Hartree): -448.932192
Free energy at 298.15 K (Hartree): -448.977739
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -1351.834481083
Atomization energy at 298.15 K (kcal/mol): -1357.518457605
Atomization enthalpy at 298.15 K (kcal/mol): -1364.629389593
Atomization free energy at 298.15 K (kcal/mol): -1263.579105287