Molecule SMILES: Cc1ccnc(c1N)O
Rotational constants A, B, C (GHz): 2.38161, 1.81022, 1.0362
Dipole moment mu (Debye): 1.9843
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1113.2393
Zero-point vibrational energy (Hartree): 0.13793
Internal energy at 0 K (Hartree): -418.087679
Internal energy at 298.15 K (Hartree): -418.079502
Enthalpy at 298.15 K (Hartree): -418.078558
Free energy at 298.15 K (Hartree): -418.119911
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1739.807608058
Atomization energy at 298.15 K (kcal/mol): -1749.785628667
Atomization enthalpy at 298.15 K (kcal/mol): -1759.268544675
Atomization free energy at 298.15 K (kcal/mol): -1623.533327903