Molecule SMILES: CC(=O)c1ccncc1
Rotational constants A, B, C (GHz): 3.83867, 1.2082, 0.92423
Dipole moment mu (Debye): 2.286
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1207.0645
Zero-point vibrational energy (Hartree): 0.125901
Internal energy at 0 K (Hartree): -400.830006
Internal energy at 298.15 K (Hartree): -400.822327
Enthalpy at 298.15 K (Hartree): -400.821383
Free energy at 298.15 K (Hartree): -400.86265
Heat capacity at 298.15 K (cal/mol K): 28.583
Atomization energy at 0 K (kcal/mol): -1727.0622727591
Atomization energy at 298.15 K (kcal/mol): -1736.464867615
Atomization enthalpy at 298.15 K (kcal/mol): -1745.354787618
Atomization free energy at 298.15 K (kcal/mol): -1618.040114117