Molecule SMILES: CC1=NOC(N)=CC1=N
Rotational constants A, B, C (GHz): 3.21649, 1.38637, 0.97525
Dipole moment mu (Debye): 3.9187
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1164.0254
Zero-point vibrational energy (Hartree): 0.12448
Internal energy at 0 K (Hartree): -434.061197
Internal energy at 298.15 K (Hartree): -434.052869
Enthalpy at 298.15 K (Hartree): -434.051924
Free energy at 298.15 K (Hartree): -434.093844
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1574.585743376
Atomization energy at 298.15 K (kcal/mol): -1583.579829873
Atomization enthalpy at 298.15 K (kcal/mol): -1592.469122367
Atomization free energy at 298.15 K (kcal/mol): -1464.949253423