Molecule SMILES: c1c(=O)onc(n1)F
Rotational constants A, B, C (GHz): 5.9301, 1.66109, 1.29761
Dipole moment mu (Debye): 2.2243
Isotropic polarizability alpha (Bohr^3): 48.11
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.1279
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 795.2733
Zero-point vibrational energy (Hartree): 0.047864
Internal energy at 0 K (Hartree): -474.603688
Internal energy at 298.15 K (Hartree): -474.597871
Enthalpy at 298.15 K (Hartree): -474.596927
Free energy at 298.15 K (Hartree): -474.634054
Heat capacity at 298.15 K (cal/mol K): 20.816
Atomization energy at 0 K (kcal/mol): -971.063274901
Atomization energy at 298.15 K (kcal/mol): -975.411912271
Atomization enthalpy at 298.15 K (kcal/mol): -980.151487748
Atomization free energy at 298.15 K (kcal/mol): -909.118723966