Molecule SMILES: c1cnc(cn1)CC#N
Rotational constants A, B, C (GHz): 4.55258, 1.09406, 0.88686
Dipole moment mu (Debye): 3.7469
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1209.363
Zero-point vibrational energy (Hartree): 0.103237
Internal energy at 0 K (Hartree): -395.790818
Internal energy at 298.15 K (Hartree): -395.783486
Enthalpy at 298.15 K (Hartree): -395.782542
Free energy at 298.15 K (Hartree): -395.824113
Heat capacity at 298.15 K (cal/mol K): 26.346
Atomization energy at 0 K (kcal/mol): -1541.938960142
Atomization energy at 298.15 K (kcal/mol): -1549.781567624
Atomization enthalpy at 298.15 K (kcal/mol): -1557.485495617
Atomization free energy at 298.15 K (kcal/mol): -1446.336081465