Molecule SMILES: Cn1cc(ccc1=O)F
Rotational constants A, B, C (GHz): 3.2077, 1.3396, 0.95053
Dipole moment mu (Debye): 2.5872
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1137.205
Zero-point vibrational energy (Hartree): 0.112902
Internal energy at 0 K (Hartree): -461.974365
Internal energy at 298.15 K (Hartree): -461.96663
Enthalpy at 298.15 K (Hartree): -461.965686
Free energy at 298.15 K (Hartree): -462.006915
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1584.413161825
Atomization energy at 298.15 K (kcal/mol): -1592.8914359241
Atomization enthalpy at 298.15 K (kcal/mol): -1601.188359922
Atomization free energy at 298.15 K (kcal/mol): -1481.848698302