Molecule SMILES: c1c(c(=O)onn1)F
Rotational constants A, B, C (GHz): 3.4592, 2.37809, 1.40926
Dipole moment mu (Debye): 3.4026
Isotropic polarizability alpha (Bohr^3): 49.25
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): -0.1154
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 743.0844
Zero-point vibrational energy (Hartree): 0.046905
Internal energy at 0 K (Hartree): -474.584811
Internal energy at 298.15 K (Hartree): -474.578739
Enthalpy at 298.15 K (Hartree): -474.577794
Free energy at 298.15 K (Hartree): -474.615307
Heat capacity at 298.15 K (cal/mol K): 21.602
Atomization energy at 0 K (kcal/mol): -959.217787508
Atomization energy at 298.15 K (kcal/mol): -963.406410083
Atomization enthalpy at 298.15 K (kcal/mol): -968.145358051
Atomization free energy at 298.15 K (kcal/mol): -897.354812743