Molecule SMILES: c1(nc(=O)nc(o1)F)N
Rotational constants A, B, C (GHz): 2.07497, 1.98668, 1.01503
Dipole moment mu (Debye): 7.0609
Isotropic polarizability alpha (Bohr^3): 55.58
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1021.668
Zero-point vibrational energy (Hartree): 0.065742
Internal energy at 0 K (Hartree): -530.031972
Internal energy at 298.15 K (Hartree): -530.024601
Enthalpy at 298.15 K (Hartree): -530.023657
Free energy at 298.15 K (Hartree): -530.06437
Heat capacity at 298.15 K (cal/mol K): 26.239
Atomization energy at 0 K (kcal/mol): -1187.020497251
Atomization energy at 298.15 K (kcal/mol): -1192.171091123
Atomization enthalpy at 298.15 K (kcal/mol): -1198.096031101
Atomization free energy at 298.15 K (kcal/mol): -1110.230338394