Molecule SMILES: OC(C#N)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.35402, 1.17148, 1.01882
Dipole moment mu (Debye): 5.9512
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1126.2175
Zero-point vibrational energy (Hartree): 0.090755
Internal energy at 0 K (Hartree): -448.922927
Internal energy at 298.15 K (Hartree): -448.915233
Enthalpy at 298.15 K (Hartree): -448.914289
Free energy at 298.15 K (Hartree): -448.956473
Heat capacity at 298.15 K (cal/mol K): 27.259
Atomization energy at 0 K (kcal/mol): -1339.5585225161
Atomization energy at 298.15 K (kcal/mol): -1346.2841639781
Atomization enthalpy at 298.15 K (kcal/mol): -1353.395095966
Atomization free energy at 298.15 K (kcal/mol): -1250.234498893