Molecule SMILES: Cc1ccnc(c1)CO
Rotational constants A, B, C (GHz): 2.75805, 1.2754, 0.88166
Dipole moment mu (Debye): 1.0971
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1299.7297
Zero-point vibrational energy (Hartree): 0.148287
Internal energy at 0 K (Hartree): -402.011847
Internal energy at 298.15 K (Hartree): -402.002956
Enthalpy at 298.15 K (Hartree): -402.002012
Free energy at 298.15 K (Hartree): -402.046648
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1840.8265169141
Atomization energy at 298.15 K (kcal/mol): -1851.24567635
Atomization enthalpy at 298.15 K (kcal/mol): -1861.321588363
Atomization free energy at 298.15 K (kcal/mol): -1719.7869334131