Molecule SMILES: c1c(c(c(=O)[nH]n1)N)F
Rotational constants A, B, C (GHz): 2.38195, 1.86149, 1.04542
Dipole moment mu (Debye): 1.8239
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1016.5931
Zero-point vibrational energy (Hartree): 0.090786
Internal energy at 0 K (Hartree): -494.073383
Internal energy at 298.15 K (Hartree): -494.066054
Enthalpy at 298.15 K (Hartree): -494.06511
Free energy at 298.15 K (Hartree): -494.105036
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1349.339505299
Atomization energy at 298.15 K (kcal/mol): -1356.294187546
Atomization enthalpy at 298.15 K (kcal/mol): -1363.405119534
Atomization free energy at 298.15 K (kcal/mol): -1258.966914137