Molecule SMILES: c1coc(=O)c(n1)F
Rotational constants A, B, C (GHz): 3.38006, 2.49415, 1.43515
Dipole moment mu (Debye): 3.7232
Isotropic polarizability alpha (Bohr^3): 52.48
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 748.8031
Zero-point vibrational energy (Hartree): 0.060615
Internal energy at 0 K (Hartree): -458.601676
Internal energy at 298.15 K (Hartree): -458.595837
Enthalpy at 298.15 K (Hartree): -458.594893
Free energy at 298.15 K (Hartree): -458.631905
Heat capacity at 298.15 K (cal/mol K): 21.399
Atomization energy at 0 K (kcal/mol): -1118.404898137
Atomization energy at 298.15 K (kcal/mol): -1123.6289105621
Atomization enthalpy at 298.15 K (kcal/mol): -1128.961482044
Atomization free energy at 298.15 K (kcal/mol): -1049.997004502