Molecule SMILES: c1c(c(cnc1F)O)N
Rotational constants A, B, C (GHz): 3.24207, 1.33073, 0.94403
Dipole moment mu (Debye): 4.1819
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1120.7905
Zero-point vibrational energy (Hartree): 0.101801
Internal energy at 0 K (Hartree): -478.036358
Internal energy at 298.15 K (Hartree): -478.028783
Enthalpy at 298.15 K (Hartree): -478.027839
Free energy at 298.15 K (Hartree): -478.068088
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1474.710155918
Atomization energy at 298.15 K (kcal/mol): -1482.399651204
Atomization enthalpy at 298.15 K (kcal/mol): -1490.103579197
Atomization free energy at 298.15 K (kcal/mol): -1378.008508982