Molecule SMILES: FC1=NC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.86477, 2.06305, 1.34505
Dipole moment mu (Debye): 0.4995
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 803.0993
Zero-point vibrational energy (Hartree): 0.07307
Internal energy at 0 K (Hartree): -438.720434
Internal energy at 298.15 K (Hartree): -438.714471
Enthalpy at 298.15 K (Hartree): -438.713527
Free energy at 298.15 K (Hartree): -438.750765
Heat capacity at 298.15 K (cal/mol K): 22.157
Atomization energy at 0 K (kcal/mol): -1180.655673464
Atomization energy at 298.15 K (kcal/mol): -1186.690427517
Atomization enthalpy at 298.15 K (kcal/mol): -1192.615995004
Atomization free energy at 298.15 K (kcal/mol): -1105.574221614