Molecule SMILES: CNc1cccnc1O
Rotational constants A, B, C (GHz): 2.67575, 1.52552, 0.97988
Dipole moment mu (Debye): 1.9563
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1171.9869
Zero-point vibrational energy (Hartree): 0.13832
Internal energy at 0 K (Hartree): -418.075154
Internal energy at 298.15 K (Hartree): -418.067061
Enthalpy at 298.15 K (Hartree): -418.066116
Free energy at 298.15 K (Hartree): -418.107682
Heat capacity at 298.15 K (cal/mol K): 31
Atomization energy at 0 K (kcal/mol): -1731.948057833
Atomization energy at 298.15 K (kcal/mol): -1741.9787891981
Atomization enthalpy at 298.15 K (kcal/mol): -1751.461077697
Atomization free energy at 298.15 K (kcal/mol): -1615.8595203421