Molecule SMILES: CC1=CON=NC1=N
Rotational constants A, B, C (GHz): 3.31049, 2.3302, 1.37913
Dipole moment mu (Debye): 2.0987
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 831.7173
Zero-point vibrational energy (Hartree): 0.094533
Internal energy at 0 K (Hartree): -394.739311
Internal energy at 298.15 K (Hartree): -394.732217
Enthalpy at 298.15 K (Hartree): -394.731273
Free energy at 298.15 K (Hartree): -394.770674
Heat capacity at 298.15 K (cal/mol K): 25.978
Atomization energy at 0 K (kcal/mol): -1276.790052264
Atomization energy at 298.15 K (kcal/mol): -1283.892199126
Atomization enthalpy at 298.15 K (kcal/mol): -1291.003758623
Atomization free energy at 298.15 K (kcal/mol): -1188.845920932