Molecule SMILES: CN1C(C#N)C(N)C1=N
Rotational constants A, B, C (GHz): 2.07538, 1.67449, 1.0851
Dipole moment mu (Debye): 3.1314
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1129.0426
Zero-point vibrational energy (Hartree): 0.136078
Internal energy at 0 K (Hartree): -414.182391
Internal energy at 298.15 K (Hartree): -414.172864
Enthalpy at 298.15 K (Hartree): -414.17192
Free energy at 298.15 K (Hartree): -414.217258
Heat capacity at 298.15 K (cal/mol K): 33.323
Atomization energy at 0 K (kcal/mol): -1638.365130627
Atomization energy at 298.15 K (kcal/mol): -1647.495386577
Atomization enthalpy at 298.15 K (kcal/mol): -1656.978302585
Atomization free energy at 298.15 K (kcal/mol): -1523.384146521