Molecule SMILES: CC1=CC(=N)N=CC=N1
Rotational constants A, B, C (GHz): 2.6125, 1.62285, 1.08688
Dipole moment mu (Debye): 2.5934
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 1099.5188
Zero-point vibrational energy (Hartree): 0.125159
Internal energy at 0 K (Hartree): -396.940602
Internal energy at 298.15 K (Hartree): -396.932742
Enthalpy at 298.15 K (Hartree): -396.931797
Free energy at 298.15 K (Hartree): -396.973093
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1635.587148284
Atomization energy at 298.15 K (kcal/mol): -1644.8755365021
Atomization enthalpy at 298.15 K (kcal/mol): -1653.764828996
Atomization free energy at 298.15 K (kcal/mol): -1526.1087905991