Molecule SMILES: c1c(c(cnc1F)N)O
Rotational constants A, B, C (GHz): 3.23975, 1.32831, 0.94297
Dipole moment mu (Debye): 4.0262
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1123.6996
Zero-point vibrational energy (Hartree): 0.101943
Internal energy at 0 K (Hartree): -478.034044
Internal energy at 298.15 K (Hartree): -478.026532
Enthalpy at 298.15 K (Hartree): -478.025588
Free energy at 298.15 K (Hartree): -478.065753
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1473.258100092
Atomization energy at 298.15 K (kcal/mol): -1480.987128445
Atomization enthalpy at 298.15 K (kcal/mol): -1488.691056438
Atomization free energy at 298.15 K (kcal/mol): -1376.543275467