Molecule SMILES: c1nc(c(=O)[nH]n1)F
Rotational constants A, B, C (GHz): 3.42417, 2.46076, 1.4318
Dipole moment mu (Debye): 2.4156
Isotropic polarizability alpha (Bohr^3): 51.8
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 746.5158
Zero-point vibrational energy (Hartree): 0.062127
Internal energy at 0 K (Hartree): -454.770829
Internal energy at 298.15 K (Hartree): -454.765048
Enthalpy at 298.15 K (Hartree): -454.764104
Free energy at 298.15 K (Hartree): -454.800972
Heat capacity at 298.15 K (cal/mol K): 21.117
Atomization energy at 0 K (kcal/mol): -1063.674818175
Atomization energy at 298.15 K (kcal/mol): -1068.934598613
Atomization enthalpy at 298.15 K (kcal/mol): -1074.267170095
Atomization free energy at 298.15 K (kcal/mol): -994.8527686