Molecule SMILES: CC(=O)n1ccc(n1)O
Rotational constants A, B, C (GHz): 3.93499, 1.17052, 0.90718
Dipole moment mu (Debye): 1.7424
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1205.9176
Zero-point vibrational energy (Hartree): 0.112945
Internal energy at 0 K (Hartree): -454.002786
Internal energy at 298.15 K (Hartree): -453.994736
Enthalpy at 298.15 K (Hartree): -453.993792
Free energy at 298.15 K (Hartree): -454.035724
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1550.2032536721
Atomization energy at 298.15 K (kcal/mol): -1558.483234927
Atomization enthalpy at 298.15 K (kcal/mol): -1566.780158925
Atomization free energy at 298.15 K (kcal/mol): -1447.486932971