Molecule SMILES: CC1=CC=C(F)OC1=N
Rotational constants A, B, C (GHz): 3.18705, 1.36411, 0.96086
Dipole moment mu (Debye): 2.2028
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1141.6382
Zero-point vibrational energy (Hartree): 0.112173
Internal energy at 0 K (Hartree): -461.954502
Internal energy at 298.15 K (Hartree): -461.946775
Enthalpy at 298.15 K (Hartree): -461.945831
Free energy at 298.15 K (Hartree): -461.986797
Heat capacity at 298.15 K (cal/mol K): 29.254
Atomization energy at 0 K (kcal/mol): -1571.9489505581
Atomization energy at 298.15 K (kcal/mol): -1580.4322447291
Atomization enthalpy at 298.15 K (kcal/mol): -1588.7291687271
Atomization free energy at 298.15 K (kcal/mol): -1469.2244722401