Molecule SMILES: FC1=NC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.25487, 2.0025, 1.36165
Dipole moment mu (Debye): 4.0707
Isotropic polarizability alpha (Bohr^3): 51.9
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 781.1573
Zero-point vibrational energy (Hartree): 0.061611
Internal energy at 0 K (Hartree): -454.767921
Internal energy at 298.15 K (Hartree): -454.762103
Enthalpy at 298.15 K (Hartree): -454.761159
Free energy at 298.15 K (Hartree): -454.798376
Heat capacity at 298.15 K (cal/mol K): 20.962
Atomization energy at 0 K (kcal/mol): -1061.850022003
Atomization energy at 298.15 K (kcal/mol): -1067.086584608
Atomization enthalpy at 298.15 K (kcal/mol): -1072.41915609
Atomization free energy at 298.15 K (kcal/mol): -993.223755236