Molecule SMILES: Cc1cnc(c(=O)o1)C
Rotational constants A, B, C (GHz): 3.19401, 1.41101, 0.99061
Dipole moment mu (Debye): 2.908
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1167.116
Zero-point vibrational energy (Hartree): 0.12333
Internal energy at 0 K (Hartree): -437.952657
Internal energy at 298.15 K (Hartree): -437.944272
Enthalpy at 298.15 K (Hartree): -437.943328
Free energy at 298.15 K (Hartree): -437.985694
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1667.351026355
Atomization energy at 298.15 K (kcal/mol): -1676.3099723481
Atomization enthalpy at 298.15 K (kcal/mol): -1685.199892351
Atomization free energy at 298.15 K (kcal/mol): -1558.3194550781