Molecule SMILES: c1c(nc(c(=O)[nH]1)N)F
Rotational constants A, B, C (GHz): 3.21425, 1.4112, 0.98065
Dipole moment mu (Debye): 0.8024
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1071.2777
Zero-point vibrational energy (Hartree): 0.090246
Internal energy at 0 K (Hartree): -494.101345
Internal energy at 298.15 K (Hartree): -494.093729
Enthalpy at 298.15 K (Hartree): -494.092785
Free energy at 298.15 K (Hartree): -494.133688
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1366.885911957
Atomization energy at 298.15 K (kcal/mol): -1373.660499121
Atomization enthalpy at 298.15 K (kcal/mol): -1380.771431109
Atomization free energy at 298.15 K (kcal/mol): -1276.946302005