Molecule SMILES: CC12OC1COCC2O
Rotational constants A, B, C (GHz): 2.3188, 1.77277, 1.20455
Dipole moment mu (Debye): 1.7881
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1066.7308
Zero-point vibrational energy (Hartree): 0.15884
Internal energy at 0 K (Hartree): -460.146535
Internal energy at 298.15 K (Hartree): -460.137947
Enthalpy at 298.15 K (Hartree): -460.137003
Free energy at 298.15 K (Hartree): -460.179323
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1800.596914924
Atomization energy at 298.15 K (kcal/mol): -1812.0941348221
Atomization enthalpy at 298.15 K (kcal/mol): -1822.76304284
Atomization free energy at 298.15 K (kcal/mol): -1671.404734495