Molecule SMILES: FC1=NOC(=N)C=C1
Rotational constants A, B, C (GHz): 5.65607, 1.61098, 1.25385
Dipole moment mu (Debye): 2.5569
Isotropic polarizability alpha (Bohr^3): 57.76
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 848.3836
Zero-point vibrational energy (Hartree): 0.071773
Internal energy at 0 K (Hartree): -438.660349
Internal energy at 298.15 K (Hartree): -438.6542
Enthalpy at 298.15 K (Hartree): -438.653255
Free energy at 298.15 K (Hartree): -438.69089
Heat capacity at 298.15 K (cal/mol K): 22.919
Atomization energy at 0 K (kcal/mol): -1142.951795199
Atomization energy at 298.15 K (kcal/mol): -1148.869832578
Atomization enthalpy at 298.15 K (kcal/mol): -1154.794772556
Atomization free energy at 298.15 K (kcal/mol): -1068.0021202391