Molecule SMILES: Cc1c(c(=O)cno1)F
Rotational constants A, B, C (GHz): 2.32291, 1.86885, 1.04237
Dipole moment mu (Debye): 3.1734
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1040.2438
Zero-point vibrational energy (Hartree): 0.087254
Internal energy at 0 K (Hartree): -497.839011
Internal energy at 298.15 K (Hartree): -497.831272
Enthalpy at 298.15 K (Hartree): -497.830327
Free energy at 298.15 K (Hartree): -497.871649
Heat capacity at 298.15 K (cal/mol K): 27.844
Atomization energy at 0 K (kcal/mol): -1363.1440757901
Atomization energy at 298.15 K (kcal/mol): -1369.842106856
Atomization enthalpy at 298.15 K (kcal/mol): -1376.9524113351
Atomization free energy at 298.15 K (kcal/mol): -1273.749771159