Molecule SMILES: CN=C1N=CNC=C1N
Rotational constants A, B, C (GHz): 2.59099, 1.61645, 1.00255
Dipole moment mu (Debye): 4.9255
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.1804
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1150.7103
Zero-point vibrational energy (Hartree): 0.138061
Internal energy at 0 K (Hartree): -414.224476
Internal energy at 298.15 K (Hartree): -414.215905
Enthalpy at 298.15 K (Hartree): -414.214961
Free energy at 298.15 K (Hartree): -414.258188
Heat capacity at 298.15 K (cal/mol K): 32.023
Atomization energy at 0 K (kcal/mol): -1664.773846892
Atomization energy at 298.15 K (kcal/mol): -1674.504001446
Atomization enthalpy at 298.15 K (kcal/mol): -1683.986917454
Atomization free energy at 298.15 K (kcal/mol): -1549.068089891