Molecule SMILES: Cc1c[nH]c(cc1=O)F
Rotational constants A, B, C (GHz): 3.22062, 1.30321, 0.93306
Dipole moment mu (Debye): 5.4969
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1161.2901
Zero-point vibrational energy (Hartree): 0.112662
Internal energy at 0 K (Hartree): -461.976785
Internal energy at 298.15 K (Hartree): -461.968861
Enthalpy at 298.15 K (Hartree): -461.967917
Free energy at 298.15 K (Hartree): -462.009231
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1585.931733605
Atomization energy at 298.15 K (kcal/mol): -1594.2914085031
Atomization enthalpy at 298.15 K (kcal/mol): -1602.5883325011
Atomization free energy at 298.15 K (kcal/mol): -1483.302009146