Molecule SMILES: Cc1nn2cnnc2o1
Rotational constants A, B, C (GHz): 5.61047, 1.36764, 1.10719
Dipole moment mu (Debye): 5.4623
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1013.6325
Zero-point vibrational energy (Hartree): 0.091305
Internal energy at 0 K (Hartree): -448.922897
Internal energy at 298.15 K (Hartree): -448.91629
Enthalpy at 298.15 K (Hartree): -448.915346
Free energy at 298.15 K (Hartree): -448.954036
Heat capacity at 298.15 K (cal/mol K): 24.563
Atomization energy at 0 K (kcal/mol): -1339.539697246
Atomization energy at 298.15 K (kcal/mol): -1346.947440991
Atomization enthalpy at 298.15 K (kcal/mol): -1354.058372979
Atomization free energy at 298.15 K (kcal/mol): -1248.70525946