Molecule SMILES: FC1=NC(=N)C=CO1
Rotational constants A, B, C (GHz): 4.0159, 1.99111, 1.33113
Dipole moment mu (Debye): 2.8942
Isotropic polarizability alpha (Bohr^3): 56.13
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 809.2827
Zero-point vibrational energy (Hartree): 0.073504
Internal energy at 0 K (Hartree): -438.713803
Internal energy at 298.15 K (Hartree): -438.707889
Enthalpy at 298.15 K (Hartree): -438.706945
Free energy at 298.15 K (Hartree): -438.744113
Heat capacity at 298.15 K (cal/mol K): 21.959
Atomization energy at 0 K (kcal/mol): -1176.494661285
Atomization energy at 298.15 K (kcal/mol): -1182.560163279
Atomization enthalpy at 298.15 K (kcal/mol): -1188.485730766
Atomization free energy at 298.15 K (kcal/mol): -1101.400031746