Molecule SMILES: CC1=CC(=N)N=C(F)O1
Rotational constants A, B, C (GHz): 2.0205, 1.85811, 0.97381
Dipole moment mu (Debye): 3.6828
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1121.5687
Zero-point vibrational energy (Hartree): 0.100951
Internal energy at 0 K (Hartree): -478.014815
Internal energy at 298.15 K (Hartree): -478.00725
Enthalpy at 298.15 K (Hartree): -478.006306
Free energy at 298.15 K (Hartree): -478.047138
Heat capacity at 298.15 K (cal/mol K): 27.955
Atomization energy at 0 K (kcal/mol): -1461.191729531
Atomization energy at 298.15 K (kcal/mol): -1468.887499907
Atomization enthalpy at 298.15 K (kcal/mol): -1476.5914279001
Atomization free energy at 298.15 K (kcal/mol): -1364.862195432