Molecule SMILES: COc1ccncc1F
Rotational constants A, B, C (GHz): 2.59722, 1.56024, 0.9808
Dipole moment mu (Debye): 3.4199
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1128.1887
Zero-point vibrational energy (Hartree): 0.113349
Internal energy at 0 K (Hartree): -461.954696
Internal energy at 298.15 K (Hartree): -461.947168
Enthalpy at 298.15 K (Hartree): -461.946224
Free energy at 298.15 K (Hartree): -461.986916
Heat capacity at 298.15 K (cal/mol K): 28.061
Atomization energy at 0 K (kcal/mol): -1572.0706873041
Atomization energy at 298.15 K (kcal/mol): -1580.678855766
Atomization enthalpy at 298.15 K (kcal/mol): -1588.975779764
Atomization free energy at 298.15 K (kcal/mol): -1469.299145811