Molecule SMILES: c1[nH]c2nnc(n2n1)O
Rotational constants A, B, C (GHz): 3.61341, 1.79207, 1.19795
Dipole moment mu (Debye): 4.029
Isotropic polarizability alpha (Bohr^3): 60.94
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 910.399
Zero-point vibrational energy (Hartree): 0.080913
Internal energy at 0 K (Hartree): -464.9785
Internal energy at 298.15 K (Hartree): -464.972108
Enthalpy at 298.15 K (Hartree): -464.971164
Free energy at 298.15 K (Hartree): -465.009157
Heat capacity at 298.15 K (cal/mol K): 24.529
Atomization energy at 0 K (kcal/mol): -1225.826908829
Atomization energy at 298.15 K (kcal/mol): -1232.480386756
Atomization enthalpy at 298.15 K (kcal/mol): -1238.998322739
Atomization free energy at 298.15 K (kcal/mol): -1141.067385672