Molecule SMILES: NC1=CC(=N)C=NN1
Rotational constants A, B, C (GHz): 3.94691, 1.89434, 1.28286
Dipole moment mu (Debye): 4.6319
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 889.0803
Zero-point vibrational energy (Hartree): 0.110363
Internal energy at 0 K (Hartree): -374.908571
Internal energy at 298.15 K (Hartree): -374.90168
Enthalpy at 298.15 K (Hartree): -374.900736
Free energy at 298.15 K (Hartree): -374.939381
Heat capacity at 298.15 K (cal/mol K): 26.598
Atomization energy at 0 K (kcal/mol): -1370.731287109
Atomization energy at 298.15 K (kcal/mol): -1378.849371042
Atomization enthalpy at 298.15 K (kcal/mol): -1386.553926544
Atomization free energy at 298.15 K (kcal/mol): -1275.702579167