Molecule SMILES: CC12C3OC(OC13)C2O
Rotational constants A, B, C (GHz): 2.41747, 2.09239, 1.55703
Dipole moment mu (Debye): 1.739
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 902.9232
Zero-point vibrational energy (Hartree): 0.137087
Internal energy at 0 K (Hartree): -458.94711
Internal energy at 298.15 K (Hartree): -458.939973
Enthalpy at 298.15 K (Hartree): -458.939029
Free energy at 298.15 K (Hartree): -458.978311
Heat capacity at 298.15 K (cal/mol K): 28.772
Atomization energy at 0 K (kcal/mol): -1675.7985525131
Atomization energy at 298.15 K (kcal/mol): -1686.4291824821
Atomization enthalpy at 298.15 K (kcal/mol): -1695.9120984901
Atomization free energy at 298.15 K (kcal/mol): -1558.981477073