Molecule SMILES: c1(c(nc(=O)on1)F)N
Rotational constants A, B, C (GHz): 3.21654, 1.4883, 1.01884
Dipole moment mu (Debye): 6.1398
Isotropic polarizability alpha (Bohr^3): 57.13
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1021.7071
Zero-point vibrational energy (Hartree): 0.064842
Internal energy at 0 K (Hartree): -529.968647
Internal energy at 298.15 K (Hartree): -529.961395
Enthalpy at 298.15 K (Hartree): -529.960451
Free energy at 298.15 K (Hartree): -530.000742
Heat capacity at 298.15 K (cal/mol K): 26.663
Atomization energy at 0 K (kcal/mol): -1147.283489826
Atomization energy at 298.15 K (kcal/mol): -1152.5087572691
Atomization enthalpy at 298.15 K (kcal/mol): -1158.4336972471
Atomization free energy at 298.15 K (kcal/mol): -1070.303195742