Molecule SMILES: CNC1=NOC(=N)C=C1
Rotational constants A, B, C (GHz): 4.75156, 1.06958, 0.87864
Dipole moment mu (Debye): 4.7933
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1278.0159
Zero-point vibrational energy (Hartree): 0.124772
Internal energy at 0 K (Hartree): -434.048591
Internal energy at 298.15 K (Hartree): -434.040287
Enthalpy at 298.15 K (Hartree): -434.039343
Free energy at 298.15 K (Hartree): -434.081637
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -1566.675364922
Atomization energy at 298.15 K (kcal/mol): -1575.684511635
Atomization enthalpy at 298.15 K (kcal/mol): -1584.574431638
Atomization free energy at 298.15 K (kcal/mol): -1457.28925106