Molecule SMILES: Cc1ccnc(c1O)C
Rotational constants A, B, C (GHz): 2.36306, 1.7739, 1.02615
Dipole moment mu (Debye): 1.5565
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1150.6068
Zero-point vibrational energy (Hartree): 0.147875
Internal energy at 0 K (Hartree): -402.026254
Internal energy at 298.15 K (Hartree): -402.017535
Enthalpy at 298.15 K (Hartree): -402.016591
Free energy at 298.15 K (Hartree): -402.059376
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1849.867039077
Atomization energy at 298.15 K (kcal/mol): -1860.3941300611
Atomization enthalpy at 298.15 K (kcal/mol): -1870.470042074
Atomization free energy at 298.15 K (kcal/mol): -1727.773867965