Molecule SMILES: c1(c(noc(=O)n1)F)N
Rotational constants A, B, C (GHz): 3.2456, 1.48019, 1.01657
Dipole moment mu (Debye): 6.6606
Isotropic polarizability alpha (Bohr^3): 57.53
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1018.263
Zero-point vibrational energy (Hartree): 0.064829
Internal energy at 0 K (Hartree): -529.974465
Internal energy at 298.15 K (Hartree): -529.967152
Enthalpy at 298.15 K (Hartree): -529.966208
Free energy at 298.15 K (Hartree): -530.006515
Heat capacity at 298.15 K (cal/mol K): 26.857
Atomization energy at 0 K (kcal/mol): -1150.934337188
Atomization energy at 298.15 K (kcal/mol): -1156.121326582
Atomization enthalpy at 298.15 K (kcal/mol): -1162.04626656
Atomization free energy at 298.15 K (kcal/mol): -1073.925805199