Molecule SMILES: CC1=CC2(CN2C1)C#N
Rotational constants A, B, C (GHz): 3.49254, 1.20917, 1.02282
Dipole moment mu (Debye): 5.3598
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1186.0208
Zero-point vibrational energy (Hartree): 0.136381
Internal energy at 0 K (Hartree): -380.870411
Internal energy at 298.15 K (Hartree): -380.862378
Enthalpy at 298.15 K (Hartree): -380.861433
Free energy at 298.15 K (Hartree): -380.902868
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1740.145835409
Atomization energy at 298.15 K (kcal/mol): -1750.214844823
Atomization enthalpy at 298.15 K (kcal/mol): -1759.697133322
Atomization free energy at 298.15 K (kcal/mol): -1624.2687684511