Molecule SMILES: c1(=O)c(nonc1F)N
Rotational constants A, B, C (GHz): 2.54159, 1.82124, 1.06134
Dipole moment mu (Debye): 3.0648
Isotropic polarizability alpha (Bohr^3): 58.93
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0996
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 982.0671
Zero-point vibrational energy (Hartree): 0.064174
Internal energy at 0 K (Hartree): -529.909633
Internal energy at 298.15 K (Hartree): -529.902307
Enthalpy at 298.15 K (Hartree): -529.901362
Free energy at 298.15 K (Hartree): -529.941489
Heat capacity at 298.15 K (cal/mol K): 27.099
Atomization energy at 0 K (kcal/mol): -1110.2516737
Atomization energy at 298.15 K (kcal/mol): -1115.430505477
Atomization enthalpy at 298.15 K (kcal/mol): -1121.354817946
Atomization free energy at 298.15 K (kcal/mol): -1033.121404965