Molecule SMILES: c1cnc(c(n1)CO)F
Rotational constants A, B, C (GHz): 2.59636, 1.57195, 0.98509
Dipole moment mu (Debye): 2.2197
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1095.6185
Zero-point vibrational energy (Hartree): 0.101468
Internal energy at 0 K (Hartree): -478.016862
Internal energy at 298.15 K (Hartree): -478.009405
Enthalpy at 298.15 K (Hartree): -478.008461
Free energy at 298.15 K (Hartree): -478.049469
Heat capacity at 298.15 K (cal/mol K): 27.244
Atomization energy at 0 K (kcal/mol): -1462.476240454
Atomization energy at 298.15 K (kcal/mol): -1470.239781802
Atomization enthalpy at 298.15 K (kcal/mol): -1477.943709795
Atomization free energy at 298.15 K (kcal/mol): -1366.324918911