Molecule SMILES: c1c(c(c(nn1)N)F)O
Rotational constants A, B, C (GHz): 2.38075, 1.87979, 1.05119
Dipole moment mu (Debye): 4.1458
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1021.0267
Zero-point vibrational energy (Hartree): 0.089662
Internal energy at 0 K (Hartree): -494.048699
Internal energy at 298.15 K (Hartree): -494.041271
Enthalpy at 298.15 K (Hartree): -494.040327
Free energy at 298.15 K (Hartree): -494.080348
Heat capacity at 298.15 K (cal/mol K): 28.547
Atomization energy at 0 K (kcal/mol): -1333.850073143
Atomization energy at 298.15 K (kcal/mol): -1340.742631999
Atomization enthalpy at 298.15 K (kcal/mol): -1347.853563987
Atomization free energy at 298.15 K (kcal/mol): -1243.474971945