Molecule SMILES: c1nc2c(o1)CN=CN2
Rotational constants A, B, C (GHz): 3.81872, 1.67711, 1.17571
Dipole moment mu (Debye): 1.1228
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 954.259
Zero-point vibrational energy (Hartree): 0.105021
Internal energy at 0 K (Hartree): -432.904238
Internal energy at 298.15 K (Hartree): -432.897711
Enthalpy at 298.15 K (Hartree): -432.896767
Free energy at 298.15 K (Hartree): -432.935334
Heat capacity at 298.15 K (cal/mol K): 24.933
Atomization energy at 0 K (kcal/mol): -1476.435178159
Atomization energy at 298.15 K (kcal/mol): -1484.7823028771
Atomization enthalpy at 298.15 K (kcal/mol): -1492.48623087
Atomization free energy at 298.15 K (kcal/mol): -1379.196383519