Molecule SMILES: O=CC12OC1C1OCC21
Rotational constants A, B, C (GHz): 4.50599, 1.24158, 1.16006
Dipole moment mu (Debye): 3.5294
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1040.1929
Zero-point vibrational energy (Hartree): 0.11136
Internal energy at 0 K (Hartree): -457.685874
Internal energy at 298.15 K (Hartree): -457.678689
Enthalpy at 298.15 K (Hartree): -457.677745
Free energy at 298.15 K (Hartree): -457.717787
Heat capacity at 298.15 K (cal/mol K): 26.993
Atomization energy at 0 K (kcal/mol): -1512.2132313031
Atomization energy at 298.15 K (kcal/mol): -1521.0366353521
Atomization enthalpy at 298.15 K (kcal/mol): -1529.3335593501
Atomization free energy at 298.15 K (kcal/mol): -1409.213904043