Molecule SMILES: Cn1c(ccn1)CC#N
Rotational constants A, B, C (GHz): 3.15882, 1.26658, 1.01374
Dipole moment mu (Debye): 3.1288
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1154.9651
Zero-point vibrational energy (Hartree): 0.125827
Internal energy at 0 K (Hartree): -396.965617
Internal energy at 298.15 K (Hartree): -396.957231
Enthalpy at 298.15 K (Hartree): -396.956286
Free energy at 298.15 K (Hartree): -396.999545
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1651.284285919
Atomization energy at 298.15 K (kcal/mol): -1660.242604403
Atomization enthalpy at 298.15 K (kcal/mol): -1669.131896897
Atomization free energy at 298.15 K (kcal/mol): -1542.707658667