Molecule SMILES: c1cnc(c(c1O)F)O
Rotational constants A, B, C (GHz): 2.39961, 1.8574, 1.04699
Dipole moment mu (Debye): 0.5697
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1022.883
Zero-point vibrational energy (Hartree): 0.090195
Internal energy at 0 K (Hartree): -497.913682
Internal energy at 298.15 K (Hartree): -497.906609
Enthalpy at 298.15 K (Hartree): -497.905664
Free energy at 298.15 K (Hartree): -497.945076
Heat capacity at 298.15 K (cal/mol K): 27.436
Atomization energy at 0 K (kcal/mol): -1410.0008003291
Atomization energy at 298.15 K (kcal/mol): -1417.116752389
Atomization enthalpy at 298.15 K (kcal/mol): -1424.227056868
Atomization free energy at 298.15 K (kcal/mol): -1319.825874502