Molecule SMILES: Cn1c(=O)ncnc1F
Rotational constants A, B, C (GHz): 2.4918, 1.96038, 1.10485
Dipole moment mu (Debye): 3.1895
Isotropic polarizability alpha (Bohr^3): 61.97
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 979.9061
Zero-point vibrational energy (Hartree): 0.089968
Internal energy at 0 K (Hartree): -494.100111
Internal energy at 298.15 K (Hartree): -494.092586
Enthalpy at 298.15 K (Hartree): -494.091642
Free energy at 298.15 K (Hartree): -494.133488
Heat capacity at 298.15 K (cal/mol K): 26.338
Atomization energy at 0 K (kcal/mol): -1366.111565851
Atomization energy at 298.15 K (kcal/mol): -1372.943256334
Atomization enthalpy at 298.15 K (kcal/mol): -1380.054188322
Atomization free energy at 298.15 K (kcal/mol): -1276.820800205