Molecule SMILES: Cc1ncc(c(=O)o1)F
Rotational constants A, B, C (GHz): 3.22849, 1.40801, 0.98641
Dipole moment mu (Debye): 3.2317
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1093.9639
Zero-point vibrational energy (Hartree): 0.08803
Internal energy at 0 K (Hartree): -497.909065
Internal energy at 298.15 K (Hartree): -497.901471
Enthalpy at 298.15 K (Hartree): -497.900527
Free energy at 298.15 K (Hartree): -497.941502
Heat capacity at 298.15 K (cal/mol K): 27.467
Atomization energy at 0 K (kcal/mol): -1407.1035912761
Atomization energy at 298.15 K (kcal/mol): -1413.8926111471
Atomization enthalpy at 298.15 K (kcal/mol): -1421.0035431351
Atomization free energy at 298.15 K (kcal/mol): -1317.5831573361