Molecule SMILES: FC1=COC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.22094, 1.42579, 0.98831
Dipole moment mu (Debye): 2.7179
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1072.8543
Zero-point vibrational energy (Hartree): 0.090385
Internal energy at 0 K (Hartree): -494.055698
Internal energy at 298.15 K (Hartree): -494.048448
Enthalpy at 298.15 K (Hartree): -494.047504
Free energy at 298.15 K (Hartree): -494.087757
Heat capacity at 298.15 K (cal/mol K): 27.359
Atomization energy at 0 K (kcal/mol): -1338.242008634
Atomization energy at 298.15 K (kcal/mol): -1345.246264092
Atomization enthalpy at 298.15 K (kcal/mol): -1352.35719608
Atomization free energy at 298.15 K (kcal/mol): -1248.124186126