Molecule SMILES: CCN=C1C=CNC=N1
Rotational constants A, B, C (GHz): 4.55002, 0.96121, 0.83095
Dipole moment mu (Debye): 5.5417
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1402.6578
Zero-point vibrational energy (Hartree): 0.149499
Internal energy at 0 K (Hartree): -398.165355
Internal energy at 298.15 K (Hartree): -398.15682
Enthalpy at 298.15 K (Hartree): -398.155875
Free energy at 298.15 K (Hartree): -398.200036
Heat capacity at 298.15 K (cal/mol K): 31.37
Atomization energy at 0 K (kcal/mol): -1776.279058647
Atomization energy at 298.15 K (kcal/mol): -1786.920983778
Atomization enthalpy at 298.15 K (kcal/mol): -1796.996268282
Atomization free energy at 298.15 K (kcal/mol): -1654.8039839001