Molecule SMILES: CNc1ccc(nc1)O
Rotational constants A, B, C (GHz): 4.84408, 1.00691, 0.83987
Dipole moment mu (Debye): 2.6913
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1333.9998
Zero-point vibrational energy (Hartree): 0.138226
Internal energy at 0 K (Hartree): -418.070517
Internal energy at 298.15 K (Hartree): -418.062449
Enthalpy at 298.15 K (Hartree): -418.061505
Free energy at 298.15 K (Hartree): -418.103058
Heat capacity at 298.15 K (cal/mol K): 30.976
Atomization energy at 0 K (kcal/mol): -1729.0382986
Atomization energy at 298.15 K (kcal/mol): -1739.0847176901
Atomization enthalpy at 298.15 K (kcal/mol): -1748.567633698
Atomization free energy at 298.15 K (kcal/mol): -1612.957918726