Molecule SMILES: c1c(cc([nH]c1=O)F)N
Rotational constants A, B, C (GHz): 1.94467, 1.78944, 0.93244
Dipole moment mu (Debye): 4.5853
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1137.8466
Zero-point vibrational energy (Hartree): 0.101948
Internal energy at 0 K (Hartree): -478.046752
Internal energy at 298.15 K (Hartree): -478.039224
Enthalpy at 298.15 K (Hartree): -478.038279
Free energy at 298.15 K (Hartree): -478.078593
Heat capacity at 298.15 K (cal/mol K): 29.456
Atomization energy at 0 K (kcal/mol): -1481.2324844641
Atomization energy at 298.15 K (kcal/mol): -1488.951472673
Atomization enthalpy at 298.15 K (kcal/mol): -1496.654773157
Atomization free energy at 298.15 K (kcal/mol): -1384.600491027