Molecule SMILES: CNc1cnccc1O
Rotational constants A, B, C (GHz): 2.57397, 1.54639, 0.97442
Dipole moment mu (Debye): 3.3819
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1175.3071
Zero-point vibrational energy (Hartree): 0.138021
Internal energy at 0 K (Hartree): -418.062271
Internal energy at 298.15 K (Hartree): -418.054054
Enthalpy at 298.15 K (Hartree): -418.05311
Free energy at 298.15 K (Hartree): -418.094888
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1723.863859386
Atomization energy at 298.15 K (kcal/mol): -1733.816779635
Atomization enthalpy at 298.15 K (kcal/mol): -1743.299695643
Atomization free energy at 298.15 K (kcal/mol): -1607.831170196