Molecule SMILES: Cn1ccc(c1)C#N
Rotational constants A, B, C (GHz): 6.50196, 1.30223, 1.09255
Dipole moment mu (Debye): 6.7567
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1026.121
Zero-point vibrational energy (Hartree): 0.109133
Internal energy at 0 K (Hartree): -341.641509
Internal energy at 298.15 K (Hartree): -341.634252
Enthalpy at 298.15 K (Hartree): -341.633308
Free energy at 298.15 K (Hartree): -341.673432
Heat capacity at 298.15 K (cal/mol K): 25.997
Atomization energy at 0 K (kcal/mol): -1500.698441153
Atomization energy at 298.15 K (kcal/mol): -1508.5881118101
Atomization enthalpy at 298.15 K (kcal/mol): -1516.292667312
Atomization free energy at 298.15 K (kcal/mol): -1406.984364566