Molecule SMILES: CCc1nc(no1)C#N
Rotational constants A, B, C (GHz): 5.57412, 0.90815, 0.83075
Dipole moment mu (Debye): 5.4265
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.3068
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1345.004
Zero-point vibrational energy (Hartree): 0.101214
Internal energy at 0 K (Hartree): -432.885052
Internal energy at 298.15 K (Hartree): -432.876973
Enthalpy at 298.15 K (Hartree): -432.876029
Free energy at 298.15 K (Hartree): -432.919094
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1464.395790485
Atomization energy at 298.15 K (kcal/mol): -1471.7690212351
Atomization enthalpy at 298.15 K (kcal/mol): -1479.472949228
Atomization free energy at 298.15 K (kcal/mol): -1369.005637359