Molecule SMILES: c1c(nc2n1cn[nH]2)O
Rotational constants A, B, C (GHz): 5.56415, 1.32396, 1.06948
Dipole moment mu (Debye): 0.8174
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1012.9565
Zero-point vibrational energy (Hartree): 0.092863
Internal energy at 0 K (Hartree): -448.953136
Internal energy at 298.15 K (Hartree): -448.946566
Enthalpy at 298.15 K (Hartree): -448.945622
Free energy at 298.15 K (Hartree): -448.983838
Heat capacity at 298.15 K (cal/mol K): 25.728
Atomization energy at 0 K (kcal/mol): -1358.514941897
Atomization energy at 298.15 K (kcal/mol): -1365.9459034751
Atomization enthalpy at 298.15 K (kcal/mol): -1373.056835463
Atomization free energy at 298.15 K (kcal/mol): -1267.406282678