Molecule SMILES: Cc1c(c(ccn1)F)N
Rotational constants A, B, C (GHz): 2.3736, 1.77197, 1.02205
Dipole moment mu (Debye): 2.0875
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1097.9913
Zero-point vibrational energy (Hartree): 0.124982
Internal energy at 0 K (Hartree): -442.100083
Internal energy at 298.15 K (Hartree): -442.092115
Enthalpy at 298.15 K (Hartree): -442.091171
Free energy at 298.15 K (Hartree): -442.132244
Heat capacity at 298.15 K (cal/mol K): 30.768
Atomization energy at 0 K (kcal/mol): -1651.031399792
Atomization energy at 298.15 K (kcal/mol): -1660.252017038
Atomization enthalpy at 298.15 K (kcal/mol): -1669.141937041
Atomization free energy at 298.15 K (kcal/mol): -1541.485271135