Molecule SMILES: COc1ncc(cn1)F
Rotational constants A, B, C (GHz): 5.13492, 1.04641, 0.87405
Dipole moment mu (Debye): 1.4192
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1220.4456
Zero-point vibrational energy (Hartree): 0.101448
Internal energy at 0 K (Hartree): -478.017535
Internal energy at 298.15 K (Hartree): -478.010104
Enthalpy at 298.15 K (Hartree): -478.00916
Free energy at 298.15 K (Hartree): -478.049787
Heat capacity at 298.15 K (cal/mol K): 27.123
Atomization energy at 0 K (kcal/mol): -1462.8985540111
Atomization energy at 298.15 K (kcal/mol): -1470.678410593
Atomization enthalpy at 298.15 K (kcal/mol): -1478.382338586
Atomization free energy at 298.15 K (kcal/mol): -1366.524466773