Molecule SMILES: NC1=NON=NC1=N
Rotational constants A, B, C (GHz): 3.48734, 2.48383, 1.45111
Dipole moment mu (Debye): 3.1986
Isotropic polarizability alpha (Bohr^3): 59.6
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 762.587
Zero-point vibrational energy (Hartree): 0.07177
Internal energy at 0 K (Hartree): -426.810511
Internal energy at 298.15 K (Hartree): -426.803774
Enthalpy at 298.15 K (Hartree): -426.80283
Free energy at 298.15 K (Hartree): -426.841482
Heat capacity at 298.15 K (cal/mol K): 24.723
Atomization energy at 0 K (kcal/mol): -1024.260350376
Atomization energy at 298.15 K (kcal/mol): -1029.808157445
Atomization enthalpy at 298.15 K (kcal/mol): -1035.733724932
Atomization free energy at 298.15 K (kcal/mol): -948.82498345