Molecule SMILES: Cc1c(nno1)CC#N
Rotational constants A, B, C (GHz): 3.19432, 1.26722, 0.95311
Dipole moment mu (Debye): 2.1528
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1151.5996
Zero-point vibrational energy (Hartree): 0.099996
Internal energy at 0 K (Hartree): -432.868508
Internal energy at 298.15 K (Hartree): -432.860196
Enthalpy at 298.15 K (Hartree): -432.859251
Free energy at 298.15 K (Hartree): -432.902731
Heat capacity at 298.15 K (cal/mol K): 28.728
Atomization energy at 0 K (kcal/mol): -1454.014281589
Atomization energy at 298.15 K (kcal/mol): -1461.241302742
Atomization enthalpy at 298.15 K (kcal/mol): -1468.944603226
Atomization free energy at 298.15 K (kcal/mol): -1358.7377075921