Molecule SMILES: N=C1C=CNN=CC1=N
Rotational constants A, B, C (GHz): 2.67034, 1.69894, 1.04599
Dipole moment mu (Debye): 5.2646
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1069.9704
Zero-point vibrational energy (Hartree): 0.115956
Internal energy at 0 K (Hartree): -412.963587
Internal energy at 298.15 K (Hartree): -412.956165
Enthalpy at 298.15 K (Hartree): -412.955221
Free energy at 298.15 K (Hartree): -412.99696
Heat capacity at 298.15 K (cal/mol K): 27.943
Atomization energy at 0 K (kcal/mol): -1501.406271305
Atomization energy at 298.15 K (kcal/mol): -1510.080328212
Atomization enthalpy at 298.15 K (kcal/mol): -1518.37725221
Atomization free energy at 298.15 K (kcal/mol): -1398.858750525