Molecule SMILES: c1c(cnc(n1)C=O)F
Rotational constants A, B, C (GHz): 5.46889, 1.02232, 0.86131
Dipole moment mu (Debye): 3.6035
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0845
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1186.0415
Zero-point vibrational energy (Hartree): 0.077684
Internal energy at 0 K (Hartree): -476.819461
Internal energy at 298.15 K (Hartree): -476.812538
Enthalpy at 298.15 K (Hartree): -476.811594
Free energy at 298.15 K (Hartree): -476.85137
Heat capacity at 298.15 K (cal/mol K): 24.958
Atomization energy at 0 K (kcal/mol): -1338.947956259
Atomization energy at 298.15 K (kcal/mol): -1345.2694819251
Atomization enthalpy at 298.15 K (kcal/mol): -1351.787417908
Atomization free energy at 298.15 K (kcal/mol): -1255.729595206