Molecule SMILES: FC1=NC(=N)NC(=O)N1
Rotational constants A, B, C (GHz): 2.04157, 1.94609, 0.99634
Dipole moment mu (Debye): 2.3148
Isotropic polarizability alpha (Bohr^3): 60.19
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1046.4537
Zero-point vibrational energy (Hartree): 0.079777
Internal energy at 0 K (Hartree): -510.174011
Internal energy at 298.15 K (Hartree): -510.167035
Enthalpy at 298.15 K (Hartree): -510.166091
Free energy at 298.15 K (Hartree): -510.205885
Heat capacity at 298.15 K (cal/mol K): 25.939
Atomization energy at 0 K (kcal/mol): -1263.880309607
Atomization energy at 298.15 K (kcal/mol): -1270.167322278
Atomization enthalpy at 298.15 K (kcal/mol): -1276.685258261
Atomization free energy at 298.15 K (kcal/mol): -1180.023771901