Molecule SMILES: Cc1nccn1CC#N
Rotational constants A, B, C (GHz): 2.90775, 1.28668, 1.02618
Dipole moment mu (Debye): 3.622
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1158.2151
Zero-point vibrational energy (Hartree): 0.125353
Internal energy at 0 K (Hartree): -396.97853
Internal energy at 298.15 K (Hartree): -396.970114
Enthalpy at 298.15 K (Hartree): -396.96917
Free energy at 298.15 K (Hartree): -397.012864
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1659.387309636
Atomization energy at 298.15 K (kcal/mol): -1668.3268028501
Atomization enthalpy at 298.15 K (kcal/mol): -1677.216722853
Atomization free energy at 298.15 K (kcal/mol): -1551.065451038