Molecule SMILES: c1ccncc(=O)c1
Rotational constants A, B, C (GHz): 3.75142, 2.11732, 1.3676
Dipole moment mu (Debye): 3.8241
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.089
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 833.4632
Zero-point vibrational energy (Hartree): 0.09751
Internal energy at 0 K (Hartree): -361.491298
Internal energy at 298.15 K (Hartree): -361.48496
Enthalpy at 298.15 K (Hartree): -361.484016
Free energy at 298.15 K (Hartree): -361.522295
Heat capacity at 298.15 K (cal/mol K): 23.456
Atomization energy at 0 K (kcal/mol): -1418.710625249
Atomization energy at 298.15 K (kcal/mol): -1426.288423933
Atomization enthalpy at 298.15 K (kcal/mol): -1433.39998343
Atomization free energy at 298.15 K (kcal/mol): -1331.1530394611