Molecule SMILES: CN=c1n(nno1)C
Rotational constants A, B, C (GHz): 3.55989, 1.96672, 1.28727
Dipole moment mu (Debye): 2.2606
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 908.7032
Zero-point vibrational energy (Hartree): 0.105795
Internal energy at 0 K (Hartree): -411.989523
Internal energy at 298.15 K (Hartree): -411.981283
Enthalpy at 298.15 K (Hartree): -411.980338
Free energy at 298.15 K (Hartree): -412.023869
Heat capacity at 298.15 K (cal/mol K): 27.009
Atomization energy at 0 K (kcal/mol): -1284.853542914
Atomization energy at 298.15 K (kcal/mol): -1292.124489697
Atomization enthalpy at 298.15 K (kcal/mol): -1299.82841769
Atomization free energy at 298.15 K (kcal/mol): -1191.787683124