Molecule SMILES: CC12OCC1OCC2=O
Rotational constants A, B, C (GHz): 2.20038, 1.98724, 1.39962
Dipole moment mu (Debye): 2.4085
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 971.1443
Zero-point vibrational energy (Hartree): 0.135085
Internal energy at 0 K (Hartree): -458.960895
Internal energy at 298.15 K (Hartree): -458.952842
Enthalpy at 298.15 K (Hartree): -458.951898
Free energy at 298.15 K (Hartree): -458.99358
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1684.4487640781
Atomization energy at 298.15 K (kcal/mol): -1694.504595803
Atomization enthalpy at 298.15 K (kcal/mol): -1703.987511811
Atomization free energy at 298.15 K (kcal/mol): -1568.562911994