Molecule SMILES: CC12OCOC1C2O
Rotational constants A, B, C (GHz): 2.63864, 2.48255, 1.81913
Dipole moment mu (Debye): 2.341
Isotropic polarizability alpha (Bohr^3): 59.9
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 796.2412
Zero-point vibrational energy (Hartree): 0.129912
Internal energy at 0 K (Hartree): -420.844852
Internal energy at 298.15 K (Hartree): -420.837471
Enthalpy at 298.15 K (Hartree): -420.836527
Free energy at 298.15 K (Hartree): -420.876122
Heat capacity at 298.15 K (cal/mol K): 27.932
Atomization energy at 0 K (kcal/mol): -1515.4787881391
Atomization energy at 298.15 K (kcal/mol): -1525.0671256591
Atomization enthalpy at 298.15 K (kcal/mol): -1533.957673171
Atomization free energy at 298.15 K (kcal/mol): -1407.8321292251