Molecule SMILES: CC1=CNC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.09385, 1.45565, 0.99603
Dipole moment mu (Debye): 4.2332
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1145.5912
Zero-point vibrational energy (Hartree): 0.125615
Internal energy at 0 K (Hartree): -434.100478
Internal energy at 298.15 K (Hartree): -434.092303
Enthalpy at 298.15 K (Hartree): -434.091359
Free energy at 298.15 K (Hartree): -434.133317
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1599.234924405
Atomization energy at 298.15 K (kcal/mol): -1608.3250197791
Atomization enthalpy at 298.15 K (kcal/mol): -1617.214939782
Atomization free energy at 298.15 K (kcal/mol): -1489.71891618