Molecule SMILES: Cc1cc(=O)[nH]cc1F
Rotational constants A, B, C (GHz): 3.07693, 1.34031, 0.93902
Dipole moment mu (Debye): 3.0181
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1154.9415
Zero-point vibrational energy (Hartree): 0.112914
Internal energy at 0 K (Hartree): -461.984459
Internal energy at 298.15 K (Hartree): -461.976692
Enthalpy at 298.15 K (Hartree): -461.975748
Free energy at 298.15 K (Hartree): -462.016801
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1590.7472376711
Atomization energy at 298.15 K (kcal/mol): -1599.205431482
Atomization enthalpy at 298.15 K (kcal/mol): -1607.5023554801
Atomization free energy at 298.15 K (kcal/mol): -1488.0522522761