Molecule SMILES: Cc1ccncc(=O)c1
Rotational constants A, B, C (GHz): 2.37867, 1.63557, 0.98405
Dipole moment mu (Debye): 4.2929
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1156.8816
Zero-point vibrational energy (Hartree): 0.125063
Internal energy at 0 K (Hartree): -400.785518
Internal energy at 298.15 K (Hartree): -400.777564
Enthalpy at 298.15 K (Hartree): -400.77662
Free energy at 298.15 K (Hartree): -400.81857
Heat capacity at 298.15 K (cal/mol K): 29.375
Atomization energy at 0 K (kcal/mol): -1699.1456523671
Atomization energy at 298.15 K (kcal/mol): -1708.375682248
Atomization enthalpy at 298.15 K (kcal/mol): -1717.265602251
Atomization free energy at 298.15 K (kcal/mol): -1590.3795173971