Molecule SMILES: CN(C=N)c1cnoc1
Rotational constants A, B, C (GHz): 4.29358, 1.05778, 0.85328
Dipole moment mu (Debye): 1.5287
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1278.3584
Zero-point vibrational energy (Hartree): 0.125232
Internal energy at 0 K (Hartree): -434.050358
Internal energy at 298.15 K (Hartree): -434.042076
Enthalpy at 298.15 K (Hartree): -434.041132
Free energy at 298.15 K (Hartree): -434.084471
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1567.784173325
Atomization energy at 298.15 K (kcal/mol): -1576.807125236
Atomization enthalpy at 298.15 K (kcal/mol): -1585.697045239
Atomization free energy at 298.15 K (kcal/mol): -1459.067611566