Molecule SMILES: c1c(=O)[nH]c(c(n1)F)N
Rotational constants A, B, C (GHz): 3.15703, 1.41931, 0.98014
Dipole moment mu (Debye): 5.0935
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1076.671
Zero-point vibrational energy (Hartree): 0.090039
Internal energy at 0 K (Hartree): -494.084457
Internal energy at 298.15 K (Hartree): -494.077063
Enthalpy at 298.15 K (Hartree): -494.076119
Free energy at 298.15 K (Hartree): -494.116221
Heat capacity at 298.15 K (cal/mol K): 28.28
Atomization energy at 0 K (kcal/mol): -1356.288539965
Atomization energy at 298.15 K (kcal/mol): -1363.2024341271
Atomization enthalpy at 298.15 K (kcal/mol): -1370.313366115
Atomization free energy at 298.15 K (kcal/mol): -1265.985602302