Molecule SMILES: FC1=COC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.14268, 1.47839, 1.00542
Dipole moment mu (Debye): 3.6085
Isotropic polarizability alpha (Bohr^3): 56.69
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1024.148
Zero-point vibrational energy (Hartree): 0.064528
Internal energy at 0 K (Hartree): -533.801712
Internal energy at 298.15 K (Hartree): -533.794633
Enthalpy at 298.15 K (Hartree): -533.793689
Free energy at 298.15 K (Hartree): -533.834038
Heat capacity at 298.15 K (cal/mol K): 25.658
Atomization energy at 0 K (kcal/mol): -1203.40538475
Atomization energy at 298.15 K (kcal/mol): -1208.739838759
Atomization enthalpy at 298.15 K (kcal/mol): -1214.664778737
Atomization free energy at 298.15 K (kcal/mol): -1126.930235411