Molecule SMILES: FC1=CC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.26314, 1.26237, 0.84761
Dipole moment mu (Debye): 3.0545
Isotropic polarizability alpha (Bohr^3): 46.06
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1182.5458
Zero-point vibrational energy (Hartree): 0.041998
Internal energy at 0 K (Hartree): -474.700245
Internal energy at 298.15 K (Hartree): -474.690613
Enthalpy at 298.15 K (Hartree): -474.689669
Free energy at 298.15 K (Hartree): -474.740443
Heat capacity at 298.15 K (cal/mol K): 27.134
Atomization energy at 0 K (kcal/mol): -1031.653661414
Atomization energy at 298.15 K (kcal/mol): -1033.608351949
Atomization enthalpy at 298.15 K (kcal/mol): -1038.347927426
Atomization free energy at 298.15 K (kcal/mol): -975.8787789671