Molecule SMILES: Cc1c[nH]c(c1C#N)C
Rotational constants A, B, C (GHz): 1.92948, 1.89298, 0.967
Dipole moment mu (Debye): 6.0673
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1190.5971
Zero-point vibrational energy (Hartree): 0.136553
Internal energy at 0 K (Hartree): -380.947666
Internal energy at 298.15 K (Hartree): -380.938561
Enthalpy at 298.15 K (Hartree): -380.937617
Free energy at 298.15 K (Hartree): -380.98176
Heat capacity at 298.15 K (cal/mol K): 32.624
Atomization energy at 0 K (kcal/mol): -1788.6240432041
Atomization energy at 298.15 K (kcal/mol): -1798.0203629701
Atomization enthalpy at 298.15 K (kcal/mol): -1807.503278978
Atomization free energy at 298.15 K (kcal/mol): -1673.774208479