Molecule SMILES: CN=c1ccoc(c1)F
Rotational constants A, B, C (GHz): 3.91056, 1.09942, 0.8628
Dipole moment mu (Debye): 2.5886
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1255.2879
Zero-point vibrational energy (Hartree): 0.112067
Internal energy at 0 K (Hartree): -461.930506
Internal energy at 298.15 K (Hartree): -461.922599
Enthalpy at 298.15 K (Hartree): -461.921654
Free energy at 298.15 K (Hartree): -461.963673
Heat capacity at 298.15 K (cal/mol K): 28.863
Atomization energy at 0 K (kcal/mol): -1556.891244594
Atomization energy at 298.15 K (kcal/mol): -1565.261587145
Atomization enthalpy at 298.15 K (kcal/mol): -1573.557883634
Atomization free energy at 298.15 K (kcal/mol): -1454.713954124