Molecule SMILES: NC1=CC(=N)C(F)=CO1
Rotational constants A, B, C (GHz): 3.23832, 1.3529, 0.95505
Dipole moment mu (Debye): 4.5024
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1122.3939
Zero-point vibrational energy (Hartree): 0.101777
Internal energy at 0 K (Hartree): -477.991729
Internal energy at 298.15 K (Hartree): -477.984178
Enthalpy at 298.15 K (Hartree): -477.983234
Free energy at 298.15 K (Hartree): -478.023639
Heat capacity at 298.15 K (cal/mol K): 29.141
Atomization energy at 0 K (kcal/mol): -1446.705056757
Atomization energy at 298.15 K (kcal/mol): -1454.409612259
Atomization enthalpy at 298.15 K (kcal/mol): -1462.113540252
Atomization free energy at 298.15 K (kcal/mol): -1350.116361441