Molecule SMILES: Cc1c(cncc1F)F
Rotational constants A, B, C (GHz): 2.29592, 1.7719, 1.00629
Dipole moment mu (Debye): 1.638
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1061.8498
Zero-point vibrational energy (Hartree): 0.100048
Internal energy at 0 K (Hartree): -485.997376
Internal energy at 298.15 K (Hartree): -485.989719
Enthalpy at 298.15 K (Hartree): -485.988774
Free energy at 298.15 K (Hartree): -486.030473
Heat capacity at 298.15 K (cal/mol K): 27.878
Atomization energy at 0 K (kcal/mol): -1502.292941522
Atomization energy at 298.15 K (kcal/mol): -1509.9316085791
Atomization enthalpy at 298.15 K (kcal/mol): -1517.634909063
Atomization free energy at 298.15 K (kcal/mol): -1406.844430059