Molecule SMILES: c1c[nH]c(=O)nc1F
Rotational constants A, B, C (GHz): 3.93092, 1.97423, 1.3142
Dipole moment mu (Debye): 6.016
Isotropic polarizability alpha (Bohr^3): 55.34
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 811.7922
Zero-point vibrational energy (Hartree): 0.073943
Internal energy at 0 K (Hartree): -438.757157
Internal energy at 298.15 K (Hartree): -438.751263
Enthalpy at 298.15 K (Hartree): -438.750319
Free energy at 298.15 K (Hartree): -438.787422
Heat capacity at 298.15 K (cal/mol K): 22.048
Atomization energy at 0 K (kcal/mol): -1203.699686471
Atomization energy at 298.15 K (kcal/mol): -1209.777738645
Atomization enthalpy at 298.15 K (kcal/mol): -1215.703306132
Atomization free energy at 298.15 K (kcal/mol): -1128.576819027