Molecule SMILES: CC1=NC(=N)OC=C1F
Rotational constants A, B, C (GHz): 3.07864, 1.42784, 0.98133
Dipole moment mu (Debye): 3.6243
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1107.684
Zero-point vibrational energy (Hartree): 0.099652
Internal energy at 0 K (Hartree): -477.992862
Internal energy at 298.15 K (Hartree): -477.985028
Enthalpy at 298.15 K (Hartree): -477.984084
Free energy at 298.15 K (Hartree): -478.025729
Heat capacity at 298.15 K (cal/mol K): 28.778
Atomization energy at 0 K (kcal/mol): -1447.416024454
Atomization energy at 298.15 K (kcal/mol): -1454.942994909
Atomization enthalpy at 298.15 K (kcal/mol): -1462.646922902
Atomization free energy at 298.15 K (kcal/mol): -1351.427855251