Molecule SMILES: FC1=CC(=N)NC(=O)O1
Rotational constants A, B, C (GHz): 2.08433, 1.86058, 0.98305
Dipole moment mu (Debye): 1.1946
Isotropic polarizability alpha (Bohr^3): 61
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1060.9021
Zero-point vibrational energy (Hartree): 0.078326
Internal energy at 0 K (Hartree): -513.971543
Internal energy at 298.15 K (Hartree): -513.964586
Enthalpy at 298.15 K (Hartree): -513.963642
Free energy at 298.15 K (Hartree): -514.00334
Heat capacity at 298.15 K (cal/mol K): 26.01
Atomization energy at 0 K (kcal/mol): -1297.704927234
Atomization energy at 298.15 K (kcal/mol): -1304.0044900851
Atomization enthalpy at 298.15 K (kcal/mol): -1310.5224260681
Atomization free energy at 298.15 K (kcal/mol): -1214.160261501