Molecule SMILES: Cc1cc(no1)CC#N
Rotational constants A, B, C (GHz): 4.1368, 0.95317, 0.81523
Dipole moment mu (Debye): 3.5639
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1358.8979
Zero-point vibrational energy (Hartree): 0.112406
Internal energy at 0 K (Hartree): -416.829111
Internal energy at 298.15 K (Hartree): -416.820732
Enthalpy at 298.15 K (Hartree): -416.819788
Free energy at 298.15 K (Hartree): -416.863353
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1577.8964808601
Atomization energy at 298.15 K (kcal/mol): -1585.9706391631
Atomization enthalpy at 298.15 K (kcal/mol): -1594.2675631611
Atomization free energy at 298.15 K (kcal/mol): -1476.2544555671