Molecule SMILES: Cc1cc(c(cn1)F)N
Rotational constants A, B, C (GHz): 3.16772, 1.31967, 0.93757
Dipole moment mu (Debye): 3.2414
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1188.2458
Zero-point vibrational energy (Hartree): 0.12468
Internal energy at 0 K (Hartree): -442.101476
Internal energy at 298.15 K (Hartree): -442.093209
Enthalpy at 298.15 K (Hartree): -442.092265
Free energy at 298.15 K (Hartree): -442.134852
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1651.905519829
Atomization energy at 298.15 K (kcal/mol): -1660.9385118841
Atomization enthalpy at 298.15 K (kcal/mol): -1669.828431887
Atomization free energy at 298.15 K (kcal/mol): -1543.121814607