Molecule SMILES: Cc1ccncc(=O)n1
Rotational constants A, B, C (GHz): 2.48799, 1.72172, 1.14384
Dipole moment mu (Debye): 3.9787
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1052.2187
Zero-point vibrational energy (Hartree): 0.112854
Internal energy at 0 K (Hartree): -416.842774
Internal energy at 298.15 K (Hartree): -416.834992
Enthalpy at 298.15 K (Hartree): -416.834047
Free energy at 298.15 K (Hartree): -416.875211
Heat capacity at 298.15 K (cal/mol K): 28.667
Atomization energy at 0 K (kcal/mol): -1586.4701363271
Atomization energy at 298.15 K (kcal/mol): -1594.918917503
Atomization enthalpy at 298.15 K (kcal/mol): -1603.215213992
Atomization free energy at 298.15 K (kcal/mol): -1483.695457289