Molecule SMILES: c1c(cnc(c1F)N)N
Rotational constants A, B, C (GHz): 3.12691, 1.35382, 0.94664
Dipole moment mu (Debye): 2.5236
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1152.9857
Zero-point vibrational energy (Hartree): 0.114074
Internal energy at 0 K (Hartree): -458.151732
Internal energy at 298.15 K (Hartree): -458.143857
Enthalpy at 298.15 K (Hartree): -458.142913
Free energy at 298.15 K (Hartree): -458.183714
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1534.837440789
Atomization energy at 298.15 K (kcal/mol): -1543.2272361191
Atomization enthalpy at 298.15 K (kcal/mol): -1551.524160117
Atomization free energy at 298.15 K (kcal/mol): -1431.556361988