Molecule SMILES: FC1=NC(=N)NC=C1
Rotational constants A, B, C (GHz): 3.88792, 1.97484, 1.30962
Dipole moment mu (Debye): 4.2705
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 830.8239
Zero-point vibrational energy (Hartree): 0.086211
Internal energy at 0 K (Hartree): -418.855207
Internal energy at 298.15 K (Hartree): -418.849123
Enthalpy at 298.15 K (Hartree): -418.848179
Free energy at 298.15 K (Hartree): -418.885595
Heat capacity at 298.15 K (cal/mol K): 23.157
Atomization energy at 0 K (kcal/mol): -1252.956005426
Atomization energy at 298.15 K (kcal/mol): -1259.803383634
Atomization enthalpy at 298.15 K (kcal/mol): -1266.321947126
Atomization free energy at 298.15 K (kcal/mol): -1171.172757456