Molecule SMILES: c1coc(cc1=NO)F
Rotational constants A, B, C (GHz): 3.99526, 1.10217, 0.86386
Dipole moment mu (Debye): 1.2662
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1196.081
Zero-point vibrational energy (Hartree): 0.088912
Internal energy at 0 K (Hartree): -497.827754
Internal energy at 298.15 K (Hartree): -497.820448
Enthalpy at 298.15 K (Hartree): -497.819504
Free energy at 298.15 K (Hartree): -497.859654
Heat capacity at 298.15 K (cal/mol K): 27.662
Atomization energy at 0 K (kcal/mol): -1356.0802069771
Atomization energy at 298.15 K (kcal/mol): -1363.04994944
Atomization enthalpy at 298.15 K (kcal/mol): -1370.160881428
Atomization free energy at 298.15 K (kcal/mol): -1266.222800704