Molecule SMILES: NC1=CNN=CC1=N
Rotational constants A, B, C (GHz): 3.52518, 2.26699, 1.38114
Dipole moment mu (Debye): 3.4055
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 832.214
Zero-point vibrational energy (Hartree): 0.110792
Internal energy at 0 K (Hartree): -374.91132
Internal energy at 298.15 K (Hartree): -374.904632
Enthalpy at 298.15 K (Hartree): -374.903687
Free energy at 298.15 K (Hartree): -374.941774
Heat capacity at 298.15 K (cal/mol K): 26.418
Atomization energy at 0 K (kcal/mol): -1372.45630935
Atomization energy at 298.15 K (kcal/mol): -1380.70177761
Atomization enthalpy at 298.15 K (kcal/mol): -1388.405705603
Atomization free energy at 298.15 K (kcal/mol): -1277.204208204