Molecule SMILES: c1c(c(noc1=O)N)F
Rotational constants A, B, C (GHz): 3.16532, 1.42231, 0.98227
Dipole moment mu (Debye): 5.4442
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1064.8987
Zero-point vibrational energy (Hartree): 0.076641
Internal energy at 0 K (Hartree): -513.911931
Internal energy at 298.15 K (Hartree): -513.904571
Enthalpy at 298.15 K (Hartree): -513.903626
Free energy at 298.15 K (Hartree): -513.943838
Heat capacity at 298.15 K (cal/mol K): 27.663
Atomization energy at 0 K (kcal/mol): -1260.297860726
Atomization energy at 298.15 K (kcal/mol): -1266.34453745
Atomization enthalpy at 298.15 K (kcal/mol): -1272.861845924
Atomization free energy at 298.15 K (kcal/mol): -1176.822220983