Molecule SMILES: COc1cc(ccn1)F
Rotational constants A, B, C (GHz): 3.88074, 1.13124, 0.88076
Dipole moment mu (Debye): 0.7637
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1228.5431
Zero-point vibrational energy (Hartree): 0.11322
Internal energy at 0 K (Hartree): -461.972715
Internal energy at 298.15 K (Hartree): -461.965152
Enthalpy at 298.15 K (Hartree): -461.964208
Free energy at 298.15 K (Hartree): -462.005019
Heat capacity at 298.15 K (cal/mol K): 28.147
Atomization energy at 0 K (kcal/mol): -1583.3777719751
Atomization energy at 298.15 K (kcal/mol): -1591.9639776221
Atomization enthalpy at 298.15 K (kcal/mol): -1600.26090162
Atomization free energy at 298.15 K (kcal/mol): -1480.658941238