Molecule SMILES: CC12OC1C1C(O)C21
Rotational constants A, B, C (GHz): 3.96649, 1.83644, 1.76066
Dipole moment mu (Debye): 3.2047
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 818.0021
Zero-point vibrational energy (Hartree): 0.129479
Internal energy at 0 K (Hartree): -383.660333
Internal energy at 298.15 K (Hartree): -383.653402
Enthalpy at 298.15 K (Hartree): -383.652458
Free energy at 298.15 K (Hartree): -383.690975
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1536.367307731
Atomization energy at 298.15 K (kcal/mol): -1546.23865181
Atomization enthalpy at 298.15 K (kcal/mol): -1555.129199322
Atomization free energy at 298.15 K (kcal/mol): -1428.582596837