Molecule SMILES: Cc1cnoc(=O)c1F
Rotational constants A, B, C (GHz): 2.34482, 1.85837, 1.04343
Dipole moment mu (Debye): 5.455
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1041.9557
Zero-point vibrational energy (Hartree): 0.087375
Internal energy at 0 K (Hartree): -497.854366
Internal energy at 298.15 K (Hartree): -497.846619
Enthalpy at 298.15 K (Hartree): -497.845674
Free energy at 298.15 K (Hartree): -497.887087
Heat capacity at 298.15 K (cal/mol K): 27.768
Atomization energy at 0 K (kcal/mol): -1372.7794764851
Atomization energy at 298.15 K (kcal/mol): -1379.472487479
Atomization enthalpy at 298.15 K (kcal/mol): -1386.582791958
Atomization free energy at 298.15 K (kcal/mol): -1283.4372551011