Molecule SMILES: Cc1c(cnoc1=O)F
Rotational constants A, B, C (GHz): 2.31215, 1.85791, 1.03669
Dipole moment mu (Debye): 3.8807
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1034.5508
Zero-point vibrational energy (Hartree): 0.087411
Internal energy at 0 K (Hartree): -497.859228
Internal energy at 298.15 K (Hartree): -497.851554
Enthalpy at 298.15 K (Hartree): -497.85061
Free energy at 298.15 K (Hartree): -497.89175
Heat capacity at 298.15 K (cal/mol K): 27.724
Atomization energy at 0 K (kcal/mol): -1375.830425243
Atomization energy at 298.15 K (kcal/mol): -1382.5692443941
Atomization enthalpy at 298.15 K (kcal/mol): -1389.6801763821
Atomization free energy at 298.15 K (kcal/mol): -1286.3633295681