Molecule SMILES: c1c(c(c(cn1)F)N)N
Rotational constants A, B, C (GHz): 2.33983, 1.81708, 1.02609
Dipole moment mu (Debye): 3.4813
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1068.1445
Zero-point vibrational energy (Hartree): 0.114889
Internal energy at 0 K (Hartree): -458.148417
Internal energy at 298.15 K (Hartree): -458.14078
Enthalpy at 298.15 K (Hartree): -458.139836
Free energy at 298.15 K (Hartree): -458.180169
Heat capacity at 298.15 K (cal/mol K): 29.911
Atomization energy at 0 K (kcal/mol): -1532.757248454
Atomization energy at 298.15 K (kcal/mol): -1541.296390926
Atomization enthalpy at 298.15 K (kcal/mol): -1549.593314924
Atomization free energy at 298.15 K (kcal/mol): -1429.331842583