Molecule SMILES: Cc1cc(no1)C#N
Rotational constants A, B, C (GHz): 7.47132, 1.28807, 1.10622
Dipole moment mu (Debye): 5.6316
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 994.0058
Zero-point vibrational energy (Hartree): 0.084132
Internal energy at 0 K (Hartree): -377.535811
Internal energy at 298.15 K (Hartree): -377.528859
Enthalpy at 298.15 K (Hartree): -377.527915
Free energy at 298.15 K (Hartree): -377.56734
Heat capacity at 298.15 K (cal/mol K): 24.355
Atomization energy at 0 K (kcal/mol): -1298.0387620221
Atomization energy at 298.15 K (kcal/mol): -1304.3420899271
Atomization enthalpy at 298.15 K (kcal/mol): -1310.860653419
Atomization free energy at 298.15 K (kcal/mol): -1217.192384989