Molecule SMILES: Cc1ccnc(=O)o1
Rotational constants A, B, C (GHz): 3.81554, 2.03206, 1.33688
Dipole moment mu (Debye): 5.9386
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 859.0955
Zero-point vibrational energy (Hartree): 0.095683
Internal energy at 0 K (Hartree): -398.663579
Internal energy at 298.15 K (Hartree): -398.656725
Enthalpy at 298.15 K (Hartree): -398.655781
Free energy at 298.15 K (Hartree): -398.69498
Heat capacity at 298.15 K (cal/mol K): 24.735
Atomization energy at 0 K (kcal/mol): -1390.1426505151
Atomization energy at 298.15 K (kcal/mol): -1397.396027046
Atomization enthalpy at 298.15 K (kcal/mol): -1404.507586543
Atomization free energy at 298.15 K (kcal/mol): -1302.582554691