Molecule SMILES: NC1=CC=NC(=N)O1
Rotational constants A, B, C (GHz): 3.85757, 2.09468, 1.35803
Dipole moment mu (Debye): 5.5615
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 838.3976
Zero-point vibrational energy (Hartree): 0.097308
Internal energy at 0 K (Hartree): -394.81954
Internal energy at 298.15 K (Hartree): -394.812733
Enthalpy at 298.15 K (Hartree): -394.811789
Free energy at 298.15 K (Hartree): -394.850552
Heat capacity at 298.15 K (cal/mol K): 25.679
Atomization energy at 0 K (kcal/mol): -1327.134471825
Atomization energy at 298.15 K (kcal/mol): -1334.41671377
Atomization enthalpy at 298.15 K (kcal/mol): -1341.528273267
Atomization free energy at 298.15 K (kcal/mol): -1238.970084834