Molecule SMILES: CC12OC1C(O)C21CO1
Rotational constants A, B, C (GHz): 2.1482, 1.93526, 1.22875
Dipole moment mu (Debye): 1.5539
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1031.2902
Zero-point vibrational energy (Hartree): 0.133658
Internal energy at 0 K (Hartree): -458.897854
Internal energy at 298.15 K (Hartree): -458.889459
Enthalpy at 298.15 K (Hartree): -458.888514
Free energy at 298.15 K (Hartree): -458.930648
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1644.8899692091
Atomization energy at 298.15 K (kcal/mol): -1654.731192856
Atomization enthalpy at 298.15 K (kcal/mol): -1664.213481355
Atomization free energy at 298.15 K (kcal/mol): -1529.0725156061