Molecule SMILES: Cc1cc(=O)ncnc1
Rotational constants A, B, C (GHz): 2.53903, 1.66498, 1.10237
Dipole moment mu (Debye): 4.8662
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1072.064
Zero-point vibrational energy (Hartree): 0.113213
Internal energy at 0 K (Hartree): -416.8415
Internal energy at 298.15 K (Hartree): -416.833752
Enthalpy at 298.15 K (Hartree): -416.832808
Free energy at 298.15 K (Hartree): -416.873882
Heat capacity at 298.15 K (cal/mol K): 28.496
Atomization energy at 0 K (kcal/mol): -1585.670689861
Atomization energy at 298.15 K (kcal/mol): -1594.140806343
Atomization enthalpy at 298.15 K (kcal/mol): -1602.4377303411
Atomization free energy at 298.15 K (kcal/mol): -1482.861497828