Molecule SMILES: COc1cccc(c1)F
Rotational constants A, B, C (GHz): 3.63095, 1.10928, 0.85431
Dipole moment mu (Debye): 2.594
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1275.488
Zero-point vibrational energy (Hartree): 0.124609
Internal energy at 0 K (Hartree): -445.911906
Internal energy at 298.15 K (Hartree): -445.904227
Enthalpy at 298.15 K (Hartree): -445.903283
Free energy at 298.15 K (Hartree): -445.944258
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1693.8237485381
Atomization energy at 298.15 K (kcal/mol): -1703.2263433941
Atomization enthalpy at 298.15 K (kcal/mol): -1712.116263397
Atomization free energy at 298.15 K (kcal/mol): -1584.7576642661