Molecule SMILES: Cc1cc(ncc1F)O
Rotational constants A, B, C (GHz): 3.12872, 1.33387, 0.94059
Dipole moment mu (Debye): 0.9694
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1156.0846
Zero-point vibrational energy (Hartree): 0.112803
Internal energy at 0 K (Hartree): -461.987614
Internal energy at 298.15 K (Hartree): -461.979847
Enthalpy at 298.15 K (Hartree): -461.978903
Free energy at 298.15 K (Hartree): -462.0201
Heat capacity at 298.15 K (cal/mol K): 29.235
Atomization energy at 0 K (kcal/mol): -1592.7270285661
Atomization energy at 298.15 K (kcal/mol): -1601.185222377
Atomization enthalpy at 298.15 K (kcal/mol): -1609.4821463751
Atomization free energy at 298.15 K (kcal/mol): -1490.1224044671