Molecule SMILES: Cc1c(cnc(n1)C)F
Rotational constants A, B, C (GHz): 3.07766, 1.37589, 0.9621
Dipole moment mu (Debye): 0.9311
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1174.2853
Zero-point vibrational energy (Hartree): 0.123193
Internal energy at 0 K (Hartree): -442.102486
Internal energy at 298.15 K (Hartree): -442.093913
Enthalpy at 298.15 K (Hartree): -442.092969
Free energy at 298.15 K (Hartree): -442.136978
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1652.539303919
Atomization energy at 298.15 K (kcal/mol): -1661.38027822
Atomization enthalpy at 298.15 K (kcal/mol): -1670.270198223
Atomization free energy at 298.15 K (kcal/mol): -1544.455898741