Molecule SMILES: Cc1c(cc[nH]1)CC#N
Rotational constants A, B, C (GHz): 2.97915, 1.23017, 0.95888
Dipole moment mu (Debye): 4.5874
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1217.1277
Zero-point vibrational energy (Hartree): 0.136956
Internal energy at 0 K (Hartree): -380.931618
Internal energy at 298.15 K (Hartree): -380.922825
Enthalpy at 298.15 K (Hartree): -380.921881
Free energy at 298.15 K (Hartree): -380.966101
Heat capacity at 298.15 K (cal/mol K): 31.715
Atomization energy at 0 K (kcal/mol): -1778.553778772
Atomization energy at 298.15 K (kcal/mol): -1788.1458813461
Atomization enthalpy at 298.15 K (kcal/mol): -1797.628797354
Atomization free energy at 298.15 K (kcal/mol): -1663.948045048