Molecule SMILES: FC1=CN=CC(=N)O1
Rotational constants A, B, C (GHz): 3.75963, 2.06126, 1.33134
Dipole moment mu (Debye): 1.4725
Isotropic polarizability alpha (Bohr^3): 58.61
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 808.338
Zero-point vibrational energy (Hartree): 0.072473
Internal energy at 0 K (Hartree): -438.698536
Internal energy at 298.15 K (Hartree): -438.692499
Enthalpy at 298.15 K (Hartree): -438.691555
Free energy at 298.15 K (Hartree): -438.728947
Heat capacity at 298.15 K (cal/mol K): 22.465
Atomization energy at 0 K (kcal/mol): -1166.914481382
Atomization energy at 298.15 K (kcal/mol): -1172.902799769
Atomization enthalpy at 298.15 K (kcal/mol): -1178.828367256
Atomization free energy at 298.15 K (kcal/mol): -1091.883230252