Molecule SMILES: c1c(ncnc1F)CO
Rotational constants A, B, C (GHz): 3.00652, 1.26198, 0.89382
Dipole moment mu (Debye): 3.3736
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1186.5103
Zero-point vibrational energy (Hartree): 0.101494
Internal energy at 0 K (Hartree): -478.024074
Internal energy at 298.15 K (Hartree): -478.016444
Enthalpy at 298.15 K (Hartree): -478.0155
Free energy at 298.15 K (Hartree): -478.056881
Heat capacity at 298.15 K (cal/mol K): 27.521
Atomization energy at 0 K (kcal/mol): -1467.001835362
Atomization energy at 298.15 K (kcal/mol): -1474.656817653
Atomization enthalpy at 298.15 K (kcal/mol): -1482.360745646
Atomization free energy at 298.15 K (kcal/mol): -1370.976015619