Molecule SMILES: CCc1cnc(cn1)F
Rotational constants A, B, C (GHz): 4.72359, 0.98154, 0.86406
Dipole moment mu (Debye): 1.8129
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1303.0733
Zero-point vibrational energy (Hartree): 0.124877
Internal energy at 0 K (Hartree): -442.093558
Internal energy at 298.15 K (Hartree): -442.085728
Enthalpy at 298.15 K (Hartree): -442.084784
Free energy at 298.15 K (Hartree): -442.126783
Heat capacity at 298.15 K (cal/mol K): 28.795
Atomization energy at 0 K (kcal/mol): -1646.936903567
Atomization energy at 298.15 K (kcal/mol): -1656.2441170551
Atomization enthalpy at 298.15 K (kcal/mol): -1665.1340370581
Atomization free energy at 298.15 K (kcal/mol): -1538.058444486