Molecule SMILES: FC1=COC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.21093, 1.43002, 0.98939
Dipole moment mu (Debye): 2.9779
Isotropic polarizability alpha (Bohr^3): 60.95
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1055.8846
Zero-point vibrational energy (Hartree): 0.078017
Internal energy at 0 K (Hartree): -513.95313
Internal energy at 298.15 K (Hartree): -513.946025
Enthalpy at 298.15 K (Hartree): -513.945081
Free energy at 298.15 K (Hartree): -513.98509
Heat capacity at 298.15 K (cal/mol K): 26.385
Atomization energy at 0 K (kcal/mol): -1286.150604017
Atomization energy at 298.15 K (kcal/mol): -1292.357295536
Atomization enthalpy at 298.15 K (kcal/mol): -1298.875231519
Atomization free energy at 298.15 K (kcal/mol): -1202.708222251