Molecule SMILES: Cc1c(ncc(n1)F)O
Rotational constants A, B, C (GHz): 3.10396, 1.40177, 0.97143
Dipole moment mu (Debye): 1.9467
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1108.2747
Zero-point vibrational energy (Hartree): 0.100824
Internal energy at 0 K (Hartree): -478.039697
Internal energy at 298.15 K (Hartree): -478.032132
Enthalpy at 298.15 K (Hartree): -478.031187
Free energy at 298.15 K (Hartree): -478.071956
Heat capacity at 298.15 K (cal/mol K): 28.275
Atomization energy at 0 K (kcal/mol): -1476.805408469
Atomization energy at 298.15 K (kcal/mol): -1484.501178845
Atomization enthalpy at 298.15 K (kcal/mol): -1492.204479329
Atomization free energy at 298.15 K (kcal/mol): -1380.435713794