Molecule SMILES: FC1=NC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.98339, 1.98153, 1.32327
Dipole moment mu (Debye): 5.0086
Isotropic polarizability alpha (Bohr^3): 57.01
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 812.1297
Zero-point vibrational energy (Hartree): 0.072653
Internal energy at 0 K (Hartree): -438.714111
Internal energy at 298.15 K (Hartree): -438.70806
Enthalpy at 298.15 K (Hartree): -438.707116
Free energy at 298.15 K (Hartree): -438.744677
Heat capacity at 298.15 K (cal/mol K): 22.446
Atomization energy at 0 K (kcal/mol): -1176.687934057
Atomization energy at 298.15 K (kcal/mol): -1182.667467318
Atomization enthalpy at 298.15 K (kcal/mol): -1188.593034805
Atomization free energy at 298.15 K (kcal/mol): -1101.753946822