Molecule SMILES: O=C1CC2OC11CCC21
Rotational constants A, B, C (GHz): 2.43612, 2.1238, 1.56166
Dipole moment mu (Debye): 2.864
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 899.6875
Zero-point vibrational energy (Hartree): 0.136401
Internal energy at 0 K (Hartree): -421.733623
Internal energy at 298.15 K (Hartree): -421.726781
Enthalpy at 298.15 K (Hartree): -421.725837
Free energy at 298.15 K (Hartree): -421.764562
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1678.5093913931
Atomization energy at 298.15 K (kcal/mol): -1689.3257640261
Atomization enthalpy at 298.15 K (kcal/mol): -1698.808680034
Atomization free energy at 298.15 K (kcal/mol): -1561.783932267