Molecule SMILES: Cc1cc(noc1=O)F
Rotational constants A, B, C (GHz): 3.0921, 1.38945, 0.96431
Dipole moment mu (Debye): 4.5914
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0898
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1102.2481
Zero-point vibrational energy (Hartree): 0.087387
Internal energy at 0 K (Hartree): -497.859828
Internal energy at 298.15 K (Hartree): -497.852261
Enthalpy at 298.15 K (Hartree): -497.851317
Free energy at 298.15 K (Hartree): -497.892153
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1376.206930643
Atomization energy at 298.15 K (kcal/mol): -1383.012893257
Atomization enthalpy at 298.15 K (kcal/mol): -1390.1238252451
Atomization free energy at 298.15 K (kcal/mol): -1286.6162156951