Molecule SMILES: CN=C1OC=NC=C1F
Rotational constants A, B, C (GHz): 2.51667, 1.64323, 1.00031
Dipole moment mu (Debye): 1.8798
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1098.9762
Zero-point vibrational energy (Hartree): 0.100151
Internal energy at 0 K (Hartree): -477.988124
Internal energy at 298.15 K (Hartree): -477.980152
Enthalpy at 298.15 K (Hartree): -477.979208
Free energy at 298.15 K (Hartree): -478.022209
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1444.4428868121
Atomization energy at 298.15 K (kcal/mol): -1451.883261025
Atomization enthalpy at 298.15 K (kcal/mol): -1459.5871890181
Atomization free energy at 298.15 K (kcal/mol): -1349.219023571