Molecule SMILES: Cn1c(ccc1N)C#N
Rotational constants A, B, C (GHz): 3.33315, 1.336, 0.96137
Dipole moment mu (Debye): 5.9522
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1161.39
Zero-point vibrational energy (Hartree): 0.12595
Internal energy at 0 K (Hartree): -396.983449
Internal energy at 298.15 K (Hartree): -396.97476
Enthalpy at 298.15 K (Hartree): -396.973816
Free energy at 298.15 K (Hartree): -397.016841
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1662.474026407
Atomization energy at 298.15 K (kcal/mol): -1671.242209664
Atomization enthalpy at 298.15 K (kcal/mol): -1680.132129667
Atomization free energy at 298.15 K (kcal/mol): -1553.561054331