Molecule SMILES: NC1=NC=NNC1=N
Rotational constants A, B, C (GHz): 3.51101, 2.43903, 1.43923
Dipole moment mu (Debye): 1.3003
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 792.8941
Zero-point vibrational energy (Hartree): 0.099114
Internal energy at 0 K (Hartree): -390.985319
Internal energy at 298.15 K (Hartree): -390.978701
Enthalpy at 298.15 K (Hartree): -390.977756
Free energy at 298.15 K (Hartree): -391.015876
Heat capacity at 298.15 K (cal/mol K): 25.342
Atomization energy at 0 K (kcal/mol): -1270.287176497
Atomization energy at 298.15 K (kcal/mol): -1277.687390134
Atomization enthalpy at 298.15 K (kcal/mol): -1284.798322122
Atomization free energy at 298.15 K (kcal/mol): -1181.477082745