Molecule SMILES: CCc1ncnc(n1)F
Rotational constants A, B, C (GHz): 3.23098, 1.22996, 0.96046
Dipole moment mu (Debye): 1.9212
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1186.5613
Zero-point vibrational energy (Hartree): 0.113614
Internal energy at 0 K (Hartree): -458.162131
Internal energy at 298.15 K (Hartree): -458.154386
Enthalpy at 298.15 K (Hartree): -458.153442
Free energy at 298.15 K (Hartree): -458.196195
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1541.36290688
Atomization energy at 298.15 K (kcal/mol): -1549.83427838
Atomization enthalpy at 298.15 K (kcal/mol): -1558.131202378
Atomization free energy at 298.15 K (kcal/mol): -1439.388301817