Molecule SMILES: NC1=NC(CN1)C#N
Rotational constants A, B, C (GHz): 4.92066, 1.41589, 1.19165
Dipole moment mu (Debye): 6.1499
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 965.1823
Zero-point vibrational energy (Hartree): 0.110225
Internal energy at 0 K (Hartree): -374.932397
Internal energy at 298.15 K (Hartree): -374.925164
Enthalpy at 298.15 K (Hartree): -374.92422
Free energy at 298.15 K (Hartree): -374.964258
Heat capacity at 298.15 K (cal/mol K): 26.557
Atomization energy at 0 K (kcal/mol): -1385.682316543
Atomization energy at 298.15 K (kcal/mol): -1393.585792398
Atomization enthalpy at 298.15 K (kcal/mol): -1401.2903479
Atomization free energy at 298.15 K (kcal/mol): -1291.31312056