Molecule SMILES: c1c(cc(nc1O)F)O
Rotational constants A, B, C (GHz): 1.9585, 1.80169, 0.93841
Dipole moment mu (Debye): 2.4859
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1113.1993
Zero-point vibrational energy (Hartree): 0.090037
Internal energy at 0 K (Hartree): -497.929148
Internal energy at 298.15 K (Hartree): -497.922132
Enthalpy at 298.15 K (Hartree): -497.921188
Free energy at 298.15 K (Hartree): -497.960567
Heat capacity at 298.15 K (cal/mol K): 27.5
Atomization energy at 0 K (kcal/mol): -1419.705854523
Atomization energy at 298.15 K (kcal/mol): -1426.857574596
Atomization enthalpy at 298.15 K (kcal/mol): -1433.9685065841
Atomization free energy at 298.15 K (kcal/mol): -1329.546616421