Molecule SMILES: FC1=CC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.98517, 1.84556, 1.2614
Dipole moment mu (Debye): 3.169
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 855.3169
Zero-point vibrational energy (Hartree): 0.084318
Internal energy at 0 K (Hartree): -422.655017
Internal energy at 298.15 K (Hartree): -422.64884
Enthalpy at 298.15 K (Hartree): -422.647895
Free energy at 298.15 K (Hartree): -422.685456
Heat capacity at 298.15 K (cal/mol K): 23.58
Atomization energy at 0 K (kcal/mol): -1288.210088555
Atomization energy at 298.15 K (kcal/mol): -1294.999735935
Atomization enthalpy at 298.15 K (kcal/mol): -1301.517671918
Atomization free energy at 298.15 K (kcal/mol): -1206.81903371