Molecule SMILES: Cc1c(=O)[nH]cc(n1)F
Rotational constants A, B, C (GHz): 3.04703, 1.40375, 0.96668
Dipole moment mu (Debye): 2.4054
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1111.4516
Zero-point vibrational energy (Hartree): 0.100888
Internal energy at 0 K (Hartree): -478.03562
Internal energy at 298.15 K (Hartree): -478.028021
Enthalpy at 298.15 K (Hartree): -478.027077
Free energy at 298.15 K (Hartree): -478.06788
Heat capacity at 298.15 K (cal/mol K): 28.404
Atomization energy at 0 K (kcal/mol): -1474.247054276
Atomization energy at 298.15 K (kcal/mol): -1481.9214893461
Atomization enthalpy at 298.15 K (kcal/mol): -1489.6254173391
Atomization free energy at 298.15 K (kcal/mol): -1377.87798711