Molecule SMILES: CC(C#N)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.25418, 1.1725, 0.92536
Dipole moment mu (Debye): 4.2148
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1242.9451
Zero-point vibrational energy (Hartree): 0.137537
Internal energy at 0 K (Hartree): -380.92658
Internal energy at 298.15 K (Hartree): -380.918119
Enthalpy at 298.15 K (Hartree): -380.917175
Free energy at 298.15 K (Hartree): -380.960391
Heat capacity at 298.15 K (cal/mol K): 31.309
Atomization energy at 0 K (kcal/mol): -1775.39238843
Atomization energy at 298.15 K (kcal/mol): -1785.192823992
Atomization enthalpy at 298.15 K (kcal/mol): -1794.67574
Atomization free energy at 298.15 K (kcal/mol): -1660.3649686581