Molecule SMILES: Cc1cc(n[nH]1)C#N
Rotational constants A, B, C (GHz): 7.11198, 1.28448, 1.09542
Dipole moment mu (Debye): 6.9872
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1014.3506
Zero-point vibrational energy (Hartree): 0.097531
Internal energy at 0 K (Hartree): -357.688554
Internal energy at 298.15 K (Hartree): -357.681421
Enthalpy at 298.15 K (Hartree): -357.680477
Free energy at 298.15 K (Hartree): -357.720387
Heat capacity at 298.15 K (cal/mol K): 25.234
Atomization energy at 0 K (kcal/mol): -1381.615430714
Atomization energy at 298.15 K (kcal/mol): -1388.693732234
Atomization enthalpy at 298.15 K (kcal/mol): -1395.805291731
Atomization free energy at 298.15 K (kcal/mol): -1294.2222522841