Molecule SMILES: c1c(nno1)C#N
Rotational constants A, B, C (GHz): 9.70083, 2.01163, 1.66613
Dipole moment mu (Debye): 3.2279
Isotropic polarizability alpha (Bohr^3): 47.9
HOMO energy (Hartree): -0.3035
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 642.03
Zero-point vibrational energy (Hartree): 0.043828
Internal energy at 0 K (Hartree): -354.275774
Internal energy at 298.15 K (Hartree): -354.270546
Enthalpy at 298.15 K (Hartree): -354.269602
Free energy at 298.15 K (Hartree): -354.304892
Heat capacity at 298.15 K (cal/mol K): 18.046
Atomization energy at 0 K (kcal/mol): -890.449703707
Atomization energy at 298.15 K (kcal/mol): -894.279391134
Atomization enthalpy at 298.15 K (kcal/mol): -898.426598115
Atomization free energy at 298.15 K (kcal/mol): -836.965856619