Molecule SMILES: FC1=CC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.25572, 1.87135, 1.2998
Dipole moment mu (Debye): 2.6177
Isotropic polarizability alpha (Bohr^3): 56.59
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 822.4255
Zero-point vibrational energy (Hartree): 0.073261
Internal energy at 0 K (Hartree): -438.708103
Internal energy at 298.15 K (Hartree): -438.702138
Enthalpy at 298.15 K (Hartree): -438.701194
Free energy at 298.15 K (Hartree): -438.738472
Heat capacity at 298.15 K (cal/mol K): 22.124
Atomization energy at 0 K (kcal/mol): -1172.917859985
Atomization energy at 298.15 K (kcal/mol): -1178.95135902
Atomization enthalpy at 298.15 K (kcal/mol): -1184.876926507
Atomization free energy at 298.15 K (kcal/mol): -1097.860253477