Molecule SMILES: FC1=CC(=O)ON=N1
Rotational constants A, B, C (GHz): 4.22552, 1.90258, 1.31189
Dipole moment mu (Debye): 2.6909
Isotropic polarizability alpha (Bohr^3): 48.85
HOMO energy (Hartree): -0.2956
LUMO energy (Hartree): -0.121
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 786.5505
Zero-point vibrational energy (Hartree): 0.046973
Internal energy at 0 K (Hartree): -474.591955
Internal energy at 298.15 K (Hartree): -474.586021
Enthalpy at 298.15 K (Hartree): -474.585077
Free energy at 298.15 K (Hartree): -474.622367
Heat capacity at 298.15 K (cal/mol K): 21.32
Atomization energy at 0 K (kcal/mol): -963.700711804
Atomization energy at 298.15 K (kcal/mol): -967.975930621
Atomization enthalpy at 298.15 K (kcal/mol): -972.7155060981
Atomization free energy at 298.15 K (kcal/mol): -901.785026283