Molecule SMILES: NC(C#N)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.27996, 1.17235, 0.93445
Dipole moment mu (Debye): 5.4505
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1216.2096
Zero-point vibrational energy (Hartree): 0.126677
Internal energy at 0 K (Hartree): -396.966217
Internal energy at 298.15 K (Hartree): -396.957843
Enthalpy at 298.15 K (Hartree): -396.956898
Free energy at 298.15 K (Hartree): -396.999941
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1651.660791319
Atomization energy at 298.15 K (kcal/mol): -1660.6266399111
Atomization enthalpy at 298.15 K (kcal/mol): -1669.515932405
Atomization free energy at 298.15 K (kcal/mol): -1542.956152231