Molecule SMILES: NC1C2N=CNC12C#N
Rotational constants A, B, C (GHz): 2.87337, 1.51599, 1.27515
Dipole moment mu (Debye): 4.1249
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 996.0506
Zero-point vibrational energy (Hartree): 0.114647
Internal energy at 0 K (Hartree): -412.982849
Internal energy at 298.15 K (Hartree): -412.975003
Enthalpy at 298.15 K (Hartree): -412.974059
Free energy at 298.15 K (Hartree): -413.01503
Heat capacity at 298.15 K (cal/mol K): 29.581
Atomization energy at 0 K (kcal/mol): -1513.493349663
Atomization energy at 298.15 K (kcal/mol): -1521.901342754
Atomization enthalpy at 298.15 K (kcal/mol): -1530.198266752
Atomization free energy at 298.15 K (kcal/mol): -1410.197838155