Molecule SMILES: Cc1c(c(ncn1)F)N
Rotational constants A, B, C (GHz): 2.44743, 1.80072, 1.04518
Dipole moment mu (Debye): 3.5247
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1064.0438
Zero-point vibrational energy (Hartree): 0.113477
Internal energy at 0 K (Hartree): -458.160002
Internal energy at 298.15 K (Hartree): -458.152164
Enthalpy at 298.15 K (Hartree): -458.15122
Free energy at 298.15 K (Hartree): -458.192193
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1540.0269402191
Atomization energy at 298.15 K (kcal/mol): -1548.4399533821
Atomization enthalpy at 298.15 K (kcal/mol): -1556.73687738
Atomization free energy at 298.15 K (kcal/mol): -1436.877010799