Molecule SMILES: NC1=CC(=N)C=NO1
Rotational constants A, B, C (GHz): 4.05476, 1.90413, 1.29686
Dipole moment mu (Debye): 2.7933
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 868.7335
Zero-point vibrational energy (Hartree): 0.096789
Internal energy at 0 K (Hartree): -394.760076
Internal energy at 298.15 K (Hartree): -394.753316
Enthalpy at 298.15 K (Hartree): -394.752372
Free energy at 298.15 K (Hartree): -394.790849
Heat capacity at 298.15 K (cal/mol K): 25.847
Atomization energy at 0 K (kcal/mol): -1289.820276649
Atomization energy at 298.15 K (kcal/mol): -1297.132011517
Atomization enthalpy at 298.15 K (kcal/mol): -1304.243571014
Atomization free energy at 298.15 K (kcal/mol): -1201.505915007