Molecule SMILES: c1(c(n[nH]c(=O)n1)F)N
Rotational constants A, B, C (GHz): 3.25322, 1.46055, 1.008
Dipole moment mu (Debye): 4.5027
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1037.608
Zero-point vibrational energy (Hartree): 0.078219
Internal energy at 0 K (Hartree): -510.132534
Internal energy at 298.15 K (Hartree): -510.124984
Enthalpy at 298.15 K (Hartree): -510.12404
Free energy at 298.15 K (Hartree): -510.164808
Heat capacity at 298.15 K (cal/mol K): 27.663
Atomization energy at 0 K (kcal/mol): -1237.853118814
Atomization energy at 298.15 K (kcal/mol): -1243.779941319
Atomization enthalpy at 298.15 K (kcal/mol): -1250.297877302
Atomization free energy at 298.15 K (kcal/mol): -1154.247584708