Molecule SMILES: c1cn[nH]c(=O)c1F
Rotational constants A, B, C (GHz): 3.39411, 2.34344, 1.38629
Dipole moment mu (Debye): 3.2687
Isotropic polarizability alpha (Bohr^3): 56.23
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 778.9313
Zero-point vibrational energy (Hartree): 0.073794
Internal energy at 0 K (Hartree): -438.716554
Internal energy at 298.15 K (Hartree): -438.710633
Enthalpy at 298.15 K (Hartree): -438.709689
Free energy at 298.15 K (Hartree): -438.746738
Heat capacity at 298.15 K (cal/mol K): 22.125
Atomization energy at 0 K (kcal/mol): -1178.220938544
Atomization energy at 298.15 K (kcal/mol): -1184.282047975
Atomization enthalpy at 298.15 K (kcal/mol): -1190.207615462
Atomization free energy at 298.15 K (kcal/mol): -1103.047242871