Molecule SMILES: CC1=NC=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.20137, 1.40585, 0.98282
Dipole moment mu (Debye): 3.0346
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1112.729
Zero-point vibrational energy (Hartree): 0.100221
Internal energy at 0 K (Hartree): -478.006563
Internal energy at 298.15 K (Hartree): -477.998828
Enthalpy at 298.15 K (Hartree): -477.997884
Free energy at 298.15 K (Hartree): -478.039059
Heat capacity at 298.15 K (cal/mol K): 28.461
Atomization energy at 0 K (kcal/mol): -1456.0135252631
Atomization energy at 298.15 K (kcal/mol): -1463.6026191091
Atomization enthalpy at 298.15 K (kcal/mol): -1471.3065471021
Atomization free energy at 298.15 K (kcal/mol): -1359.7925502211