Molecule SMILES: FC1=NC(=N)C=NO1
Rotational constants A, B, C (GHz): 4.03312, 2.0222, 1.34688
Dipole moment mu (Debye): 0.1064
Isotropic polarizability alpha (Bohr^3): 53.06
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 788.2409
Zero-point vibrational energy (Hartree): 0.060646
Internal energy at 0 K (Hartree): -454.72184
Internal energy at 298.15 K (Hartree): -454.715909
Enthalpy at 298.15 K (Hartree): -454.714964
Free energy at 298.15 K (Hartree): -454.752315
Heat capacity at 298.15 K (cal/mol K): 21.441
Atomization energy at 0 K (kcal/mol): -1032.933779774
Atomization energy at 298.15 K (kcal/mol): -1038.099433862
Atomization enthalpy at 298.15 K (kcal/mol): -1043.431377835
Atomization free energy at 298.15 K (kcal/mol): -964.320063187