Molecule SMILES: NC1=CC(F)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.07443, 1.73722, 0.94601
Dipole moment mu (Debye): 5.0965
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1128.1671
Zero-point vibrational energy (Hartree): 0.100798
Internal energy at 0 K (Hartree): -478.010599
Internal energy at 298.15 K (Hartree): -478.002947
Enthalpy at 298.15 K (Hartree): -478.002003
Free energy at 298.15 K (Hartree): -478.042646
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1458.5461515871
Atomization energy at 298.15 K (kcal/mol): -1466.1873286801
Atomization enthalpy at 298.15 K (kcal/mol): -1473.891256673
Atomization free energy at 298.15 K (kcal/mol): -1362.043425004