Molecule SMILES: N=COC1=NNC=C1
Rotational constants A, B, C (GHz): 7.90756, 1.24753, 1.08295
Dipole moment mu (Debye): 4.5342
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1015.5345
Zero-point vibrational energy (Hartree): 0.097488
Internal energy at 0 K (Hartree): -394.793283
Internal energy at 298.15 K (Hartree): -394.786392
Enthalpy at 298.15 K (Hartree): -394.785448
Free energy at 298.15 K (Hartree): -394.825177
Heat capacity at 298.15 K (cal/mol K): 24.512
Atomization energy at 0 K (kcal/mol): -1310.657968012
Atomization energy at 298.15 K (kcal/mol): -1317.887499201
Atomization enthalpy at 298.15 K (kcal/mol): -1324.999058698
Atomization free energy at 298.15 K (kcal/mol): -1223.047043959