Molecule SMILES: CN1N=C(N)OC1=N
Rotational constants A, B, C (GHz): 3.955, 1.89279, 1.29292
Dipole moment mu (Debye): 3.1346
Isotropic polarizability alpha (Bohr^3): 62.22
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 896.4376
Zero-point vibrational energy (Hartree): 0.107964
Internal energy at 0 K (Hartree): -412.052187
Internal energy at 298.15 K (Hartree): -412.044376
Enthalpy at 298.15 K (Hartree): -412.043432
Free energy at 298.15 K (Hartree): -412.084738
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1324.17576689
Atomization energy at 298.15 K (kcal/mol): -1331.715915034
Atomization enthalpy at 298.15 K (kcal/mol): -1339.420470536
Atomization free energy at 298.15 K (kcal/mol): -1229.983528445