Molecule SMILES: Cc1c(c(=O)onn1)F
Rotational constants A, B, C (GHz): 2.3901, 1.87217, 1.0567
Dipole moment mu (Debye): 4.2306
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): -0.1051
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1016.3842
Zero-point vibrational energy (Hartree): 0.074404
Internal energy at 0 K (Hartree): -513.885055
Internal energy at 298.15 K (Hartree): -513.877256
Enthalpy at 298.15 K (Hartree): -513.876311
Free energy at 298.15 K (Hartree): -513.91781
Heat capacity at 298.15 K (cal/mol K): 27.591
Atomization energy at 0 K (kcal/mol): -1243.432928842
Atomization energy at 298.15 K (kcal/mol): -1249.204129115
Atomization enthalpy at 298.15 K (kcal/mol): -1255.7214375891
Atomization free energy at 298.15 K (kcal/mol): -1160.4894167311