Molecule SMILES: Cc1c(ncnc1F)N
Rotational constants A, B, C (GHz): 2.40975, 1.82451, 1.04558
Dipole moment mu (Debye): 4.0498
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1058.8235
Zero-point vibrational energy (Hartree): 0.113872
Internal energy at 0 K (Hartree): -458.172008
Internal energy at 298.15 K (Hartree): -458.164154
Enthalpy at 298.15 K (Hartree): -458.16321
Free energy at 298.15 K (Hartree): -458.204229
Heat capacity at 298.15 K (cal/mol K): 29.59
Atomization energy at 0 K (kcal/mol): -1547.560813273
Atomization energy at 298.15 K (kcal/mol): -1555.963786292
Atomization enthalpy at 298.15 K (kcal/mol): -1564.26071029
Atomization free energy at 298.15 K (kcal/mol): -1444.429709123