Molecule SMILES: NC1=NON=C(N)C1=N
Rotational constants A, B, C (GHz): 2.51277, 1.83809, 1.06672
Dipole moment mu (Debye): 2.9693
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1037.0563
Zero-point vibrational energy (Hartree): 0.102138
Internal energy at 0 K (Hartree): -466.125791
Internal energy at 298.15 K (Hartree): -466.118059
Enthalpy at 298.15 K (Hartree): -466.117115
Free energy at 298.15 K (Hartree): -466.157704
Heat capacity at 298.15 K (cal/mol K): 30.191
Atomization energy at 0 K (kcal/mol): -1317.910717034
Atomization energy at 298.15 K (kcal/mol): -1325.500438389
Atomization enthalpy at 298.15 K (kcal/mol): -1333.204366382
Atomization free energy at 298.15 K (kcal/mol): -1220.568383409