Molecule SMILES: CC1=NC(=N)N=C(F)O1
Rotational constants A, B, C (GHz): 1.99322, 1.98264, 1.00012
Dipole moment mu (Debye): 3.8707
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1082.0973
Zero-point vibrational energy (Hartree): 0.088924
Internal energy at 0 K (Hartree): -494.072497
Internal energy at 298.15 K (Hartree): -494.064976
Enthalpy at 298.15 K (Hartree): -494.064032
Free energy at 298.15 K (Hartree): -494.105093
Heat capacity at 298.15 K (cal/mol K): 27.072
Atomization energy at 0 K (kcal/mol): -1348.783532325
Atomization energy at 298.15 K (kcal/mol): -1355.617732844
Atomization enthalpy at 298.15 K (kcal/mol): -1362.728664832
Atomization free energy at 298.15 K (kcal/mol): -1259.00268215