Molecule SMILES: Cc1c(coc(=O)n1)F
Rotational constants A, B, C (GHz): 3.10322, 1.42617, 0.98302
Dipole moment mu (Debye): 4.5786
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1085.8157
Zero-point vibrational energy (Hartree): 0.087445
Internal energy at 0 K (Hartree): -497.898207
Internal energy at 298.15 K (Hartree): -497.890513
Enthalpy at 298.15 K (Hartree): -497.889569
Free energy at 298.15 K (Hartree): -497.930996
Heat capacity at 298.15 K (cal/mol K): 27.802
Atomization energy at 0 K (kcal/mol): -1400.2900985541
Atomization energy at 298.15 K (kcal/mol): -1407.016367525
Atomization enthalpy at 298.15 K (kcal/mol): -1414.127299513
Atomization free energy at 298.15 K (kcal/mol): -1310.990547782