Molecule SMILES: FC1=COC(=N)C=C1
Rotational constants A, B, C (GHz): 5.60268, 1.55379, 1.21644
Dipole moment mu (Debye): 1.7906
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 880.9976
Zero-point vibrational energy (Hartree): 0.084211
Internal energy at 0 K (Hartree): -422.64568
Internal energy at 298.15 K (Hartree): -422.639473
Enthalpy at 298.15 K (Hartree): -422.638528
Free energy at 298.15 K (Hartree): -422.676146
Heat capacity at 298.15 K (cal/mol K): 23.661
Atomization energy at 0 K (kcal/mol): -1282.3510370221
Atomization energy at 298.15 K (kcal/mol): -1289.121859132
Atomization enthalpy at 298.15 K (kcal/mol): -1295.639795115
Atomization free energy at 298.15 K (kcal/mol): -1200.97692492