Molecule SMILES: CC1=C(F)ON=NC1=O
Rotational constants A, B, C (GHz): 2.00392, 0.98359, 0.71809
Dipole moment mu (Debye): 3.4366
Isotropic polarizability alpha (Bohr^3): 57.56
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1466.5781
Zero-point vibrational energy (Hartree): 0.070219
Internal energy at 0 K (Hartree): -513.991877
Internal energy at 298.15 K (Hartree): -513.980579
Enthalpy at 298.15 K (Hartree): -513.979635
Free energy at 298.15 K (Hartree): -514.03461
Heat capacity at 298.15 K (cal/mol K): 32.676
Atomization energy at 0 K (kcal/mol): -1310.4646952401
Atomization energy at 298.15 K (kcal/mol): -1314.0402415221
Atomization enthalpy at 298.15 K (kcal/mol): -1320.5581775051
Atomization free energy at 298.15 K (kcal/mol): -1233.7824679311