Molecule SMILES: FC1=NOC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.2279, 1.47469, 1.01224
Dipole moment mu (Debye): 1.201
Isotropic polarizability alpha (Bohr^3): 57.53
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1024.108
Zero-point vibrational energy (Hartree): 0.065323
Internal energy at 0 K (Hartree): -529.963302
Internal energy at 298.15 K (Hartree): -529.956244
Enthalpy at 298.15 K (Hartree): -529.9553
Free energy at 298.15 K (Hartree): -529.995356
Heat capacity at 298.15 K (cal/mol K): 25.804
Atomization energy at 0 K (kcal/mol): -1143.929454221
Atomization energy at 298.15 K (kcal/mol): -1149.27645841
Atomization enthalpy at 298.15 K (kcal/mol): -1155.201398388
Atomization free energy at 298.15 K (kcal/mol): -1066.9234322681