Molecule SMILES: c1cncc(=NO)cn1
Rotational constants A, B, C (GHz): 3.37978, 1.36207, 1.0259
Dipole moment mu (Debye): 1.382
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1094.0686
Zero-point vibrational energy (Hartree): 0.10197
Internal energy at 0 K (Hartree): -432.821519
Internal energy at 298.15 K (Hartree): -432.814147
Enthalpy at 298.15 K (Hartree): -432.813203
Free energy at 298.15 K (Hartree): -432.853568
Heat capacity at 298.15 K (cal/mol K): 27.706
Atomization energy at 0 K (kcal/mol): -1424.528261188
Atomization energy at 298.15 K (kcal/mol): -1432.345140801
Atomization enthalpy at 298.15 K (kcal/mol): -1440.049068794
Atomization free energy at 298.15 K (kcal/mol): -1327.887482625