Molecule SMILES: CN1N=CC(=N)C=N1
Rotational constants A, B, C (GHz): 5.74839, 1.63941, 1.28639
Dipole moment mu (Debye): 2.8809
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 903.8029
Zero-point vibrational energy (Hartree): 0.108867
Internal energy at 0 K (Hartree): -374.879249
Internal energy at 298.15 K (Hartree): -374.872196
Enthalpy at 298.15 K (Hartree): -374.871252
Free energy at 298.15 K (Hartree): -374.911054
Heat capacity at 298.15 K (cal/mol K): 25.304
Atomization energy at 0 K (kcal/mol): -1352.331468211
Atomization energy at 298.15 K (kcal/mol): -1360.347895686
Atomization enthalpy at 298.15 K (kcal/mol): -1368.052451188
Atomization free energy at 298.15 K (kcal/mol): -1257.927131724