Molecule SMILES: Cc1cc(cn1C)C#N
Rotational constants A, B, C (GHz): 3.87257, 1.06188, 0.84215
Dipole moment mu (Debye): 7.0646
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1331.6856
Zero-point vibrational energy (Hartree): 0.136796
Internal energy at 0 K (Hartree): -380.937148
Internal energy at 298.15 K (Hartree): -380.928275
Enthalpy at 298.15 K (Hartree): -380.927331
Free energy at 298.15 K (Hartree): -380.970993
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1782.023903542
Atomization energy at 298.15 K (kcal/mol): -1791.565805396
Atomization enthalpy at 298.15 K (kcal/mol): -1801.048721404
Atomization free energy at 298.15 K (kcal/mol): -1667.0178190761