Molecule SMILES: NC(C#N)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.44364, 1.23676, 0.94211
Dipole moment mu (Debye): 5.7567
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1176.6383
Zero-point vibrational energy (Hartree): 0.115709
Internal energy at 0 K (Hartree): -413.028734
Internal energy at 298.15 K (Hartree): -413.020805
Enthalpy at 298.15 K (Hartree): -413.019861
Free energy at 298.15 K (Hartree): -413.061805
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -1542.286600128
Atomization energy at 298.15 K (kcal/mol): -1550.642509972
Atomization enthalpy at 298.15 K (kcal/mol): -1558.93943397
Atomization free energy at 298.15 K (kcal/mol): -1439.54957163