Molecule SMILES: c1ccnc(c(=O)c1)O
Rotational constants A, B, C (GHz): 2.68053, 1.7432, 1.05628
Dipole moment mu (Debye): 3.8742
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1045.8263
Zero-point vibrational energy (Hartree): 0.103071
Internal energy at 0 K (Hartree): -436.73262
Internal energy at 298.15 K (Hartree): -436.725505
Enthalpy at 298.15 K (Hartree): -436.724561
Free energy at 298.15 K (Hartree): -436.764932
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1529.618448436
Atomization energy at 298.15 K (kcal/mol): -1537.597225371
Atomization enthalpy at 298.15 K (kcal/mol): -1545.301153364
Atomization free energy at 298.15 K (kcal/mol): -1433.502894906