Molecule SMILES: CCc1nc(co1)C#N
Rotational constants A, B, C (GHz): 5.41955, 0.89471, 0.81292
Dipole moment mu (Debye): 5.3653
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1380.0604
Zero-point vibrational energy (Hartree): 0.113411
Internal energy at 0 K (Hartree): -416.864202
Internal energy at 298.15 K (Hartree): -416.856046
Enthalpy at 298.15 K (Hartree): -416.855102
Free energy at 298.15 K (Hartree): -416.897894
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1599.916399179
Atomization energy at 298.15 K (kcal/mol): -1608.1304919891
Atomization enthalpy at 298.15 K (kcal/mol): -1616.427415987
Atomization free energy at 298.15 K (kcal/mol): -1497.929243936