Molecule SMILES: FC1=CC(=N)N=NO1
Rotational constants A, B, C (GHz): 2.29138, 1.29922, 0.87414
Dipole moment mu (Debye): 3.6775
Isotropic polarizability alpha (Bohr^3): 51.75
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1168.4528
Zero-point vibrational energy (Hartree): 0.053543
Internal energy at 0 K (Hartree): -454.800757
Internal energy at 298.15 K (Hartree): -454.790953
Enthalpy at 298.15 K (Hartree): -454.790008
Free energy at 298.15 K (Hartree): -454.840268
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1082.454907527
Atomization energy at 298.15 K (kcal/mol): -1085.190219258
Atomization enthalpy at 298.15 K (kcal/mol): -1090.522163231
Atomization free energy at 298.15 K (kcal/mol): -1019.511362264