Molecule SMILES: Cc1c(nc(o1)N)N
Rotational constants A, B, C (GHz): 3.49111, 1.87446, 1.23232
Dipole moment mu (Debye): 0.7336
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 947.7313
Zero-point vibrational energy (Hartree): 0.119851
Internal energy at 0 K (Hartree): -396.023404
Internal energy at 298.15 K (Hartree): -396.015273
Enthalpy at 298.15 K (Hartree): -396.014329
Free energy at 298.15 K (Hartree): -396.055627
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1454.718346687
Atomization energy at 298.15 K (kcal/mol): -1462.946872204
Atomization enthalpy at 298.15 K (kcal/mol): -1471.244423711
Atomization free energy at 298.15 K (kcal/mol): -1353.9429113231