Molecule SMILES: c1c(=O)nc(oc1F)O
Rotational constants A, B, C (GHz): 2.09278, 1.86887, 0.98725
Dipole moment mu (Debye): 3.0525
Isotropic polarizability alpha (Bohr^3): 55.43
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1039.9161
Zero-point vibrational energy (Hartree): 0.065875
Internal energy at 0 K (Hartree): -533.843571
Internal energy at 298.15 K (Hartree): -533.836807
Enthalpy at 298.15 K (Hartree): -533.835863
Free energy at 298.15 K (Hartree): -533.875173
Heat capacity at 298.15 K (cal/mol K): 25.056
Atomization energy at 0 K (kcal/mol): -1229.6722839811
Atomization energy at 298.15 K (kcal/mol): -1235.204403325
Atomization enthalpy at 298.15 K (kcal/mol): -1241.129343303
Atomization free energy at 298.15 K (kcal/mol): -1152.742818126