Molecule SMILES: CNC1=NC(CN1)C#N
Rotational constants A, B, C (GHz): 3.27413, 1.07031, 0.85982
Dipole moment mu (Debye): 6.1562
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1327.7062
Zero-point vibrational energy (Hartree): 0.138158
Internal energy at 0 K (Hartree): -414.215175
Internal energy at 298.15 K (Hartree): -414.20631
Enthalpy at 298.15 K (Hartree): -414.205366
Free energy at 298.15 K (Hartree): -414.249456
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1658.937385683
Atomization energy at 298.15 K (kcal/mol): -1668.483052591
Atomization enthalpy at 298.15 K (kcal/mol): -1677.965968599
Atomization free energy at 298.15 K (kcal/mol): -1543.588681303