Molecule SMILES: c1c(=O)occ(n1)F
Rotational constants A, B, C (GHz): 5.87607, 1.60403, 1.26006
Dipole moment mu (Debye): 1.7159
Isotropic polarizability alpha (Bohr^3): 53.31
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 825.7037
Zero-point vibrational energy (Hartree): 0.060185
Internal energy at 0 K (Hartree): -458.594439
Internal energy at 298.15 K (Hartree): -458.588582
Enthalpy at 298.15 K (Hartree): -458.587638
Free energy at 298.15 K (Hartree): -458.624703
Heat capacity at 298.15 K (cal/mol K): 21.573
Atomization energy at 0 K (kcal/mol): -1113.8636155041
Atomization energy at 298.15 K (kcal/mol): -1119.076332767
Atomization enthalpy at 298.15 K (kcal/mol): -1124.4089042491
Atomization free energy at 298.15 K (kcal/mol): -1045.477684684