Molecule SMILES: CC1=NNC(N)=CC1=N
Rotational constants A, B, C (GHz): 3.19727, 1.36715, 0.96478
Dipole moment mu (Debye): 5.2875
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1188.3499
Zero-point vibrational energy (Hartree): 0.137916
Internal energy at 0 K (Hartree): -414.207969
Internal energy at 298.15 K (Hartree): -414.199489
Enthalpy at 298.15 K (Hartree): -414.198544
Free energy at 298.15 K (Hartree): -414.240654
Heat capacity at 298.15 K (cal/mol K): 32.624
Atomization energy at 0 K (kcal/mol): -1654.415555829
Atomization energy at 298.15 K (kcal/mol): -1664.202813702
Atomization enthalpy at 298.15 K (kcal/mol): -1673.685102201
Atomization free energy at 298.15 K (kcal/mol): -1538.065347085