Molecule SMILES: NC1=C(F)OC(=N)C=N1
Rotational constants A, B, C (GHz): 3.03911, 1.49027, 1.00121
Dipole moment mu (Debye): 2.3561
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1323
Electronic spatial extent r2 (Bohr^2): 1072.0082
Zero-point vibrational energy (Hartree): 0.089046
Internal energy at 0 K (Hartree): -494.04027
Internal energy at 298.15 K (Hartree): -494.03265
Enthalpy at 298.15 K (Hartree): -494.031706
Free energy at 298.15 K (Hartree): -494.072496
Heat capacity at 298.15 K (cal/mol K): 28.433
Atomization energy at 0 K (kcal/mol): -1328.5607997821
Atomization energy at 298.15 K (kcal/mol): -1335.33287691
Atomization enthalpy at 298.15 K (kcal/mol): -1342.443808898
Atomization free energy at 298.15 K (kcal/mol): -1238.547771277