Molecule SMILES: CN=C1C=CNC=N1
Rotational constants A, B, C (GHz): 5.21971, 1.60141, 1.23475
Dipole moment mu (Debye): 5.4188
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 948.2274
Zero-point vibrational energy (Hartree): 0.120988
Internal energy at 0 K (Hartree): -358.874614
Internal energy at 298.15 K (Hartree): -358.867325
Enthalpy at 298.15 K (Hartree): -358.86638
Free energy at 298.15 K (Hartree): -358.906536
Heat capacity at 298.15 K (cal/mol K): 26.534
Atomization energy at 0 K (kcal/mol): -1498.02713534
Atomization energy at 298.15 K (kcal/mol): -1506.784650944
Atomization enthalpy at 298.15 K (kcal/mol): -1515.081574942
Atomization free energy at 298.15 K (kcal/mol): -1397.318843439