Molecule SMILES: c1c(c(cnc1N)N)F
Rotational constants A, B, C (GHz): 3.1741, 1.34425, 0.94623
Dipole moment mu (Debye): 2.1232
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1152.0943
Zero-point vibrational energy (Hartree): 0.114194
Internal energy at 0 K (Hartree): -458.153981
Internal energy at 298.15 K (Hartree): -458.146118
Enthalpy at 298.15 K (Hartree): -458.145174
Free energy at 298.15 K (Hartree): -458.185961
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1536.24870853
Atomization energy at 298.15 K (kcal/mol): -1544.646033968
Atomization enthalpy at 298.15 K (kcal/mol): -1552.942957966
Atomization free energy at 298.15 K (kcal/mol): -1432.966374711