Molecule SMILES: Cc1cc(cnc1O)F
Rotational constants A, B, C (GHz): 3.09368, 1.33148, 0.9362
Dipole moment mu (Debye): 1.0782
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1155.3187
Zero-point vibrational energy (Hartree): 0.11288
Internal energy at 0 K (Hartree): -461.986512
Internal energy at 298.15 K (Hartree): -461.978832
Enthalpy at 298.15 K (Hartree): -461.977887
Free energy at 298.15 K (Hartree): -462.018726
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1592.0355136481
Atomization energy at 298.15 K (kcal/mol): -1600.5483007421
Atomization enthalpy at 298.15 K (kcal/mol): -1608.8445972311
Atomization free energy at 298.15 K (kcal/mol): -1489.2602071011