Molecule SMILES: c1c(c(c(cn1)O)F)N
Rotational constants A, B, C (GHz): 2.32218, 1.86566, 1.0355
Dipole moment mu (Debye): 3.4033
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1049.3662
Zero-point vibrational energy (Hartree): 0.101895
Internal energy at 0 K (Hartree): -478.023074
Internal energy at 298.15 K (Hartree): -478.015495
Enthalpy at 298.15 K (Hartree): -478.014551
Free energy at 298.15 K (Hartree): -478.054777
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1466.374326362
Atomization energy at 298.15 K (kcal/mol): -1474.061311612
Atomization enthalpy at 298.15 K (kcal/mol): -1481.765239605
Atomization free energy at 298.15 K (kcal/mol): -1369.655736683