Molecule SMILES: CN=C1OC=C(F)N=C1
Rotational constants A, B, C (GHz): 5.0303, 1.04501, 0.86993
Dipole moment mu (Debye): 1.9778
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1477
Electronic spatial extent r2 (Bohr^2): 1230.7004
Zero-point vibrational energy (Hartree): 0.099768
Internal energy at 0 K (Hartree): -477.978019
Internal energy at 298.15 K (Hartree): -477.970182
Enthalpy at 298.15 K (Hartree): -477.969237
Free energy at 298.15 K (Hartree): -478.011079
Heat capacity at 298.15 K (cal/mol K): 28.166
Atomization energy at 0 K (kcal/mol): -1438.1019083671
Atomization energy at 298.15 K (kcal/mol): -1445.626996295
Atomization enthalpy at 298.15 K (kcal/mol): -1453.330296779
Atomization free energy at 298.15 K (kcal/mol): -1342.234848401