Molecule SMILES: Cc1cc(ncc1N)F
Rotational constants A, B, C (GHz): 3.10268, 1.31824, 0.9315
Dipole moment mu (Debye): 4.4139
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1180.1176
Zero-point vibrational energy (Hartree): 0.125037
Internal energy at 0 K (Hartree): -442.104207
Internal energy at 298.15 K (Hartree): -442.096235
Enthalpy at 298.15 K (Hartree): -442.095291
Free energy at 298.15 K (Hartree): -442.136461
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1653.619246908
Atomization energy at 298.15 K (kcal/mol): -1662.837354118
Atomization enthalpy at 298.15 K (kcal/mol): -1671.727274121
Atomization free energy at 298.15 K (kcal/mol): -1544.1314765881