Molecule SMILES: NC(C#N)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.38644, 1.16916, 1.08314
Dipole moment mu (Debye): 2.5856
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1107.8923
Zero-point vibrational energy (Hartree): 0.0907
Internal energy at 0 K (Hartree): -448.920029
Internal energy at 298.15 K (Hartree): -448.912221
Enthalpy at 298.15 K (Hartree): -448.911277
Free energy at 298.15 K (Hartree): -448.953459
Heat capacity at 298.15 K (cal/mol K): 27.198
Atomization energy at 0 K (kcal/mol): -1337.740001434
Atomization energy at 298.15 K (kcal/mol): -1344.39410687
Atomization enthalpy at 298.15 K (kcal/mol): -1351.505038858
Atomization free energy at 298.15 K (kcal/mol): -1248.343186767