Molecule SMILES: Cc1c(cc(cn1)F)F
Rotational constants A, B, C (GHz): 3.11547, 1.3092, 0.9271
Dipole moment mu (Debye): 0.8042
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1142.7439
Zero-point vibrational energy (Hartree): 0.099768
Internal energy at 0 K (Hartree): -485.998463
Internal energy at 298.15 K (Hartree): -485.990902
Enthalpy at 298.15 K (Hartree): -485.989958
Free energy at 298.15 K (Hartree): -486.030893
Heat capacity at 298.15 K (cal/mol K): 28.032
Atomization energy at 0 K (kcal/mol): -1502.9750438051
Atomization energy at 298.15 K (kcal/mol): -1510.6739517261
Atomization enthalpy at 298.15 K (kcal/mol): -1518.3778797191
Atomization free energy at 298.15 K (kcal/mol): -1407.107983839