Molecule SMILES: Cn1cc(c(c1)O)C=O
Rotational constants A, B, C (GHz): 3.76129, 1.18768, 0.90782
Dipole moment mu (Debye): 5.5087
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1229.5607
Zero-point vibrational energy (Hartree): 0.124905
Internal energy at 0 K (Hartree): -437.940737
Internal energy at 298.15 K (Hartree): -437.932479
Enthalpy at 298.15 K (Hartree): -437.931535
Free energy at 298.15 K (Hartree): -437.973853
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1659.8711190751
Atomization energy at 298.15 K (kcal/mol): -1668.909758711
Atomization enthalpy at 298.15 K (kcal/mol): -1677.799678714
Atomization free energy at 298.15 K (kcal/mol): -1550.889121009