Molecule SMILES: c1c(cnc(c1N)O)F
Rotational constants A, B, C (GHz): 3.19135, 1.34058, 0.94477
Dipole moment mu (Debye): 2.3333
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1120.5167
Zero-point vibrational energy (Hartree): 0.102116
Internal energy at 0 K (Hartree): -478.036786
Internal energy at 298.15 K (Hartree): -478.02939
Enthalpy at 298.15 K (Hartree): -478.028446
Free energy at 298.15 K (Hartree): -478.068364
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1474.97872977
Atomization energy at 298.15 K (kcal/mol): -1482.780549167
Atomization enthalpy at 298.15 K (kcal/mol): -1490.48447716
Atomization free energy at 298.15 K (kcal/mol): -1378.181701466