Molecule SMILES: c1c[nH]c(c(c1=O)F)N
Rotational constants A, B, C (GHz): 2.31884, 1.86685, 1.03653
Dipole moment mu (Debye): 7.288
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1049.3449
Zero-point vibrational energy (Hartree): 0.102189
Internal energy at 0 K (Hartree): -478.019237
Internal energy at 298.15 K (Hartree): -478.011559
Enthalpy at 298.15 K (Hartree): -478.010615
Free energy at 298.15 K (Hartree): -478.051186
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1463.966574329
Atomization energy at 298.15 K (kcal/mol): -1471.591436188
Atomization enthalpy at 298.15 K (kcal/mol): -1479.295364181
Atomization free energy at 298.15 K (kcal/mol): -1367.402351864