Molecule SMILES: FC1=NOC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.17362, 1.4781, 1.00843
Dipole moment mu (Debye): 1.6481
Isotropic polarizability alpha (Bohr^3): 54.53
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.1095
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1006.3175
Zero-point vibrational energy (Hartree): 0.051985
Internal energy at 0 K (Hartree): -553.953075
Internal energy at 298.15 K (Hartree): -553.94622
Enthalpy at 298.15 K (Hartree): -553.945275
Free energy at 298.15 K (Hartree): -553.985276
Heat capacity at 298.15 K (cal/mol K): 24.74
Atomization energy at 0 K (kcal/mol): -1040.952089776
Atomization energy at 298.15 K (kcal/mol): -1045.5379255481
Atomization enthalpy at 298.15 K (kcal/mol): -1050.8692420121
Atomization free energy at 298.15 K (kcal/mol): -970.811016283