Molecule SMILES: FC1=NC(=N)NC(=O)O1
Rotational constants A, B, C (GHz): 2.07563, 1.99506, 1.01727
Dipole moment mu (Debye): 0.877
Isotropic polarizability alpha (Bohr^3): 56.36
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1017.8679
Zero-point vibrational energy (Hartree): 0.067053
Internal energy at 0 K (Hartree): -530.040715
Internal energy at 298.15 K (Hartree): -530.033949
Enthalpy at 298.15 K (Hartree): -530.033005
Free energy at 298.15 K (Hartree): -530.072509
Heat capacity at 298.15 K (cal/mol K): 24.662
Atomization energy at 0 K (kcal/mol): -1192.506808438
Atomization energy at 298.15 K (kcal/mol): -1198.037045255
Atomization enthalpy at 298.15 K (kcal/mol): -1203.961985233
Atomization free energy at 298.15 K (kcal/mol): -1115.337634145