Molecule SMILES: NC1C2NC(=N)C12C#N
Rotational constants A, B, C (GHz): 2.22136, 1.59964, 1.22016
Dipole moment mu (Debye): 5.7141
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1047.6702
Zero-point vibrational energy (Hartree): 0.113998
Internal energy at 0 K (Hartree): -412.956574
Internal energy at 298.15 K (Hartree): -412.94851
Enthalpy at 298.15 K (Hartree): -412.947566
Free energy at 298.15 K (Hartree): -412.98914
Heat capacity at 298.15 K (cal/mol K): 30.352
Atomization energy at 0 K (kcal/mol): -1497.005550688
Atomization energy at 298.15 K (kcal/mol): -1505.276746817
Atomization enthalpy at 298.15 K (kcal/mol): -1513.573670815
Atomization free energy at 298.15 K (kcal/mol): -1393.951630145