Molecule SMILES: CC1=CC(=N)OC(F)=C1
Rotational constants A, B, C (GHz): 2.02531, 1.73278, 0.93925
Dipole moment mu (Debye): 2.9705
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1169.6518
Zero-point vibrational energy (Hartree): 0.111823
Internal energy at 0 K (Hartree): -461.955077
Internal energy at 298.15 K (Hartree): -461.947248
Enthalpy at 298.15 K (Hartree): -461.946304
Free energy at 298.15 K (Hartree): -461.987573
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1572.3097682331
Atomization energy at 298.15 K (kcal/mol): -1580.729056486
Atomization enthalpy at 298.15 K (kcal/mol): -1589.0259804841
Atomization free energy at 298.15 K (kcal/mol): -1469.7114192241