Molecule SMILES: Cn1ccc(n1)C#N
Rotational constants A, B, C (GHz): 6.34716, 1.37879, 1.14095
Dipole moment mu (Debye): 6.7239
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 978.8028
Zero-point vibrational energy (Hartree): 0.097455
Internal energy at 0 K (Hartree): -357.681
Internal energy at 298.15 K (Hartree): -357.673914
Enthalpy at 298.15 K (Hartree): -357.67297
Free energy at 298.15 K (Hartree): -357.713182
Heat capacity at 298.15 K (cal/mol K): 24.731
Atomization energy at 0 K (kcal/mol): -1376.875227728
Atomization energy at 298.15 K (kcal/mol): -1383.9830221711
Atomization enthalpy at 298.15 K (kcal/mol): -1391.094581668
Atomization free energy at 298.15 K (kcal/mol): -1289.701049939