Molecule SMILES: N=C1C=NN2CCC2=N1
Rotational constants A, B, C (GHz): 4.09796, 1.46559, 1.0985
Dipole moment mu (Debye): 4.7725
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1044.6607
Zero-point vibrational energy (Hartree): 0.115641
Internal energy at 0 K (Hartree): -412.973447
Internal energy at 298.15 K (Hartree): -412.966533
Enthalpy at 298.15 K (Hartree): -412.965589
Free energy at 298.15 K (Hartree): -413.00517
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1507.593510045
Atomization energy at 298.15 K (kcal/mol): -1516.586341524
Atomization enthalpy at 298.15 K (kcal/mol): -1524.883265522
Atomization free energy at 298.15 K (kcal/mol): -1404.010599415