Molecule SMILES: FC1=CC(=N)C=CO1
Rotational constants A, B, C (GHz): 4.02747, 1.85475, 1.26992
Dipole moment mu (Debye): 2.9692
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 853.1759
Zero-point vibrational energy (Hartree): 0.084996
Internal energy at 0 K (Hartree): -422.648062
Internal energy at 298.15 K (Hartree): -422.641994
Enthalpy at 298.15 K (Hartree): -422.641049
Free energy at 298.15 K (Hartree): -422.678385
Heat capacity at 298.15 K (cal/mol K): 23.134
Atomization energy at 0 K (kcal/mol): -1283.84576346
Atomization energy at 298.15 K (kcal/mol): -1290.7038093211
Atomization enthalpy at 298.15 K (kcal/mol): -1297.221745304
Atomization free energy at 298.15 K (kcal/mol): -1202.381917571