Molecule SMILES: c1c(=O)cnoc1F
Rotational constants A, B, C (GHz): 4.07139, 1.8866, 1.28921
Dipole moment mu (Debye): 1.283
Isotropic polarizability alpha (Bohr^3): 52.36
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 811.2053
Zero-point vibrational energy (Hartree): 0.059678
Internal energy at 0 K (Hartree): -458.550204
Internal energy at 298.15 K (Hartree): -458.544253
Enthalpy at 298.15 K (Hartree): -458.543309
Free energy at 298.15 K (Hartree): -458.580563
Heat capacity at 298.15 K (cal/mol K): 21.782
Atomization energy at 0 K (kcal/mol): -1086.1057548891
Atomization energy at 298.15 K (kcal/mol): -1091.259486306
Atomization enthalpy at 298.15 K (kcal/mol): -1096.592057788
Atomization free energy at 298.15 K (kcal/mol): -1017.779437424