Molecule SMILES: Cc1conc(c1=O)F
Rotational constants A, B, C (GHz): 2.46761, 1.75978, 1.03374
Dipole moment mu (Debye): 3.8054
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1047.0612
Zero-point vibrational energy (Hartree): 0.08775
Internal energy at 0 K (Hartree): -497.842567
Internal energy at 298.15 K (Hartree): -497.834977
Enthalpy at 298.15 K (Hartree): -497.834033
Free energy at 298.15 K (Hartree): -497.874928
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1365.375497794
Atomization energy at 298.15 K (kcal/mol): -1372.167027701
Atomization enthalpy at 298.15 K (kcal/mol): -1379.2779596891
Atomization free energy at 298.15 K (kcal/mol): -1275.80737317