Molecule SMILES: Cc1c(c(=O)nco1)F
Rotational constants A, B, C (GHz): 2.41179, 1.86153, 1.05753
Dipole moment mu (Debye): 5.5901
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1029.0932
Zero-point vibrational energy (Hartree): 0.088313
Internal energy at 0 K (Hartree): -497.893085
Internal energy at 298.15 K (Hartree): -497.885477
Enthalpy at 298.15 K (Hartree): -497.884533
Free energy at 298.15 K (Hartree): -497.925564
Heat capacity at 298.15 K (cal/mol K): 27.379
Atomization energy at 0 K (kcal/mol): -1397.0759974561
Atomization energy at 298.15 K (kcal/mol): -1403.856232201
Atomization enthalpy at 298.15 K (kcal/mol): -1410.967164189
Atomization free energy at 298.15 K (kcal/mol): -1307.5819188941