Molecule SMILES: FC1=CC(=N)ON=N1
Rotational constants A, B, C (GHz): 4.18513, 1.89398, 1.3039
Dipole moment mu (Debye): 0.9918
Isotropic polarizability alpha (Bohr^3): 54.51
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.1097
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 807.8146
Zero-point vibrational energy (Hartree): 0.05902
Internal energy at 0 K (Hartree): -454.691967
Internal energy at 298.15 K (Hartree): -454.68582
Enthalpy at 298.15 K (Hartree): -454.684875
Free energy at 298.15 K (Hartree): -454.722557
Heat capacity at 298.15 K (cal/mol K): 22.446
Atomization energy at 0 K (kcal/mol): -1014.188203417
Atomization energy at 298.15 K (kcal/mol): -1019.218315561
Atomization enthalpy at 298.15 K (kcal/mol): -1024.550259534
Atomization free energy at 298.15 K (kcal/mol): -945.646650365