Molecule SMILES: CC1=CC(=N)C=C(F)O1
Rotational constants A, B, C (GHz): 1.96084, 1.79754, 0.94331
Dipole moment mu (Debye): 2.3342
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1163.9998
Zero-point vibrational energy (Hartree): 0.112448
Internal energy at 0 K (Hartree): -461.948479
Internal energy at 298.15 K (Hartree): -461.940759
Enthalpy at 298.15 K (Hartree): -461.939815
Free energy at 298.15 K (Hartree): -461.980804
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1568.1694638511
Atomization energy at 298.15 K (kcal/mol): -1576.6571505851
Atomization enthalpy at 298.15 K (kcal/mol): -1584.9540745831
Atomization free energy at 298.15 K (kcal/mol): -1465.463810803