Molecule SMILES: FC1=NOC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.26193, 1.46584, 1.01136
Dipole moment mu (Debye): 2.7256
Isotropic polarizability alpha (Bohr^3): 57.36
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1020.6651
Zero-point vibrational energy (Hartree): 0.065828
Internal energy at 0 K (Hartree): -529.97231
Internal energy at 298.15 K (Hartree): -529.965386
Enthalpy at 298.15 K (Hartree): -529.964442
Free energy at 298.15 K (Hartree): -530.004109
Heat capacity at 298.15 K (cal/mol K): 25.484
Atomization energy at 0 K (kcal/mol): -1149.582055293
Atomization energy at 298.15 K (kcal/mol): -1155.013145688
Atomization enthalpy at 298.15 K (kcal/mol): -1160.938085666
Atomization free energy at 298.15 K (kcal/mol): -1072.416018545