Molecule SMILES: CCc1cncc(n1)F
Rotational constants A, B, C (GHz): 2.85659, 1.26473, 0.93032
Dipole moment mu (Debye): 1.5254
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1224.7584
Zero-point vibrational energy (Hartree): 0.124894
Internal energy at 0 K (Hartree): -442.094464
Internal energy at 298.15 K (Hartree): -442.086635
Enthalpy at 298.15 K (Hartree): -442.085691
Free energy at 298.15 K (Hartree): -442.127666
Heat capacity at 298.15 K (cal/mol K): 28.799
Atomization energy at 0 K (kcal/mol): -1647.5054267211
Atomization energy at 298.15 K (kcal/mol): -1656.8132677181
Atomization enthalpy at 298.15 K (kcal/mol): -1665.703187721
Atomization free energy at 298.15 K (kcal/mol): -1538.612534933