Molecule SMILES: Cn1c(=O)cnc(n1)F
Rotational constants A, B, C (GHz): 3.26883, 1.44483, 1.00826
Dipole moment mu (Debye): 1.2216
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 1058.7066
Zero-point vibrational energy (Hartree): 0.089066
Internal energy at 0 K (Hartree): -494.056189
Internal energy at 298.15 K (Hartree): -494.048699
Enthalpy at 298.15 K (Hartree): -494.047755
Free energy at 298.15 K (Hartree): -494.088826
Heat capacity at 298.15 K (cal/mol K): 26.837
Atomization energy at 0 K (kcal/mol): -1338.550115553
Atomization energy at 298.15 K (kcal/mol): -1345.403768851
Atomization enthalpy at 298.15 K (kcal/mol): -1352.514700839
Atomization free energy at 298.15 K (kcal/mol): -1248.794993247