Molecule SMILES: CC12OC1C=CC2O
Rotational constants A, B, C (GHz): 2.81721, 2.50396, 1.72712
Dipole moment mu (Debye): 2.0779
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 800.3513
Zero-point vibrational energy (Hartree): 0.1303
Internal energy at 0 K (Hartree): -383.727257
Internal energy at 298.15 K (Hartree): -383.720056
Enthalpy at 298.15 K (Hartree): -383.719111
Free energy at 298.15 K (Hartree): -383.758274
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1578.3627200471
Atomization energy at 298.15 K (kcal/mol): -1588.064636696
Atomization enthalpy at 298.15 K (kcal/mol): -1596.954556699
Atomization free energy at 298.15 K (kcal/mol): -1470.813325028