Molecule SMILES: N1C=CC=CN=CN=C1
Rotational constants A, B, C (GHz): 2.19181, 2.05929, 1.21554
Dipole moment mu (Debye): 3.9081
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1008.881
Zero-point vibrational energy (Hartree): 0.127025
Internal energy at 0 K (Hartree): -396.931743
Internal energy at 298.15 K (Hartree): -396.924205
Enthalpy at 298.15 K (Hartree): -396.923261
Free energy at 298.15 K (Hartree): -396.963717
Heat capacity at 298.15 K (cal/mol K): 28.734
Atomization energy at 0 K (kcal/mol): -1630.028046053
Atomization energy at 298.15 K (kcal/mol): -1639.518492169
Atomization enthalpy at 298.15 K (kcal/mol): -1648.408412172
Atomization free energy at 298.15 K (kcal/mol): -1520.225266215