Molecule SMILES: c1c(nno1)C#CC#N
Rotational constants A, B, C (GHz): 9.68871, 0.67252, 0.62887
Dipole moment mu (Debye): 3.7243
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1569.3721
Zero-point vibrational energy (Hartree): 0.054114
Internal energy at 0 K (Hartree): -430.425526
Internal energy at 298.15 K (Hartree): -430.418378
Enthalpy at 298.15 K (Hartree): -430.417434
Free energy at 298.15 K (Hartree): -430.457982
Heat capacity at 298.15 K (cal/mol K): 24.854
Atomization energy at 0 K (kcal/mol): -1176.724329579
Atomization energy at 298.15 K (kcal/mol): -1181.1275602321
Atomization enthalpy at 298.15 K (kcal/mol): -1186.459504205
Atomization free energy at 298.15 K (kcal/mol): -1107.080870723