Molecule SMILES: COc1ccc(cc1)F
Rotational constants A, B, C (GHz): 4.92206, 0.97081, 0.81508
Dipole moment mu (Debye): 2.1461
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1321.3447
Zero-point vibrational energy (Hartree): 0.124565
Internal energy at 0 K (Hartree): -445.909974
Internal energy at 298.15 K (Hartree): -445.902275
Enthalpy at 298.15 K (Hartree): -445.901331
Free energy at 298.15 K (Hartree): -445.942398
Heat capacity at 298.15 K (cal/mol K): 29.319
Atomization energy at 0 K (kcal/mol): -1692.61140115
Atomization energy at 298.15 K (kcal/mol): -1702.001445826
Atomization enthalpy at 298.15 K (kcal/mol): -1710.8913658291
Atomization free energy at 298.15 K (kcal/mol): -1583.5904975261