Molecule SMILES: FC1=NOC(=N)N=C1
Rotational constants A, B, C (GHz): 5.82647, 1.65125, 1.28661
Dipole moment mu (Debye): 2.1297
Isotropic polarizability alpha (Bohr^3): 53.75
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.1124
HOMO-LUMO gap (Hartree): 0.1563
Electronic spatial extent r2 (Bohr^2): 817.7977
Zero-point vibrational energy (Hartree): 0.059641
Internal energy at 0 K (Hartree): -454.701034
Internal energy at 298.15 K (Hartree): -454.694915
Enthalpy at 298.15 K (Hartree): -454.693971
Free energy at 298.15 K (Hartree): -454.732265
Heat capacity at 298.15 K (cal/mol K): 22.022
Atomization energy at 0 K (kcal/mol): -1019.87782752
Atomization energy at 298.15 K (kcal/mol): -1024.925509916
Atomization enthalpy at 298.15 K (kcal/mol): -1030.258081398
Atomization free energy at 298.15 K (kcal/mol): -951.738507737