Molecule SMILES: Cc1c(ncnc1F)C
Rotational constants A, B, C (GHz): 2.38425, 1.78488, 1.03378
Dipole moment mu (Debye): 2.794
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1095.1642
Zero-point vibrational energy (Hartree): 0.124081
Internal energy at 0 K (Hartree): -442.110148
Internal energy at 298.15 K (Hartree): -442.101911
Enthalpy at 298.15 K (Hartree): -442.100967
Free energy at 298.15 K (Hartree): -442.143282
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1657.347277877
Atomization energy at 298.15 K (kcal/mol): -1666.399095202
Atomization enthalpy at 298.15 K (kcal/mol): -1675.2890152051
Atomization free energy at 298.15 K (kcal/mol): -1548.4117154771