Molecule SMILES: c1c(c(=O)[nH]c(n1)F)N
Rotational constants A, B, C (GHz): 3.31678, 1.38346, 0.97711
Dipole moment mu (Debye): 1.1549
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1077.4392
Zero-point vibrational energy (Hartree): 0.091033
Internal energy at 0 K (Hartree): -494.10429
Internal energy at 298.15 K (Hartree): -494.097086
Enthalpy at 298.15 K (Hartree): -494.096141
Free energy at 298.15 K (Hartree): -494.135873
Heat capacity at 298.15 K (cal/mol K): 27.711
Atomization energy at 0 K (kcal/mol): -1368.733925962
Atomization energy at 298.15 K (kcal/mol): -1375.767046834
Atomization enthalpy at 298.15 K (kcal/mol): -1382.877351313
Atomization free energy at 298.15 K (kcal/mol): -1278.31740917