Molecule SMILES: O=CC1CC2OCC1O2
Rotational constants A, B, C (GHz): 3.08438, 1.51134, 1.3527
Dipole moment mu (Debye): 2.23
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 979.0395
Zero-point vibrational energy (Hartree): 0.137512
Internal energy at 0 K (Hartree): -458.974565
Internal energy at 298.15 K (Hartree): -458.967378
Enthalpy at 298.15 K (Hartree): -458.966434
Free energy at 298.15 K (Hartree): -459.006639
Heat capacity at 298.15 K (cal/mol K): 27.443
Atomization energy at 0 K (kcal/mol): -1693.0268121081
Atomization energy at 298.15 K (kcal/mol): -1703.6260666271
Atomization enthalpy at 298.15 K (kcal/mol): -1713.108982635
Atomization free energy at 298.15 K (kcal/mol): -1576.757552025