Molecule SMILES: O=COC1CC2OC12
Rotational constants A, B, C (GHz): 6.36948, 1.16313, 1.09258
Dipole moment mu (Debye): 5.0181
Isotropic polarizability alpha (Bohr^3): 59.46
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1044.5787
Zero-point vibrational energy (Hartree): 0.105914
Internal energy at 0 K (Hartree): -419.647984
Internal energy at 298.15 K (Hartree): -419.640893
Enthalpy at 298.15 K (Hartree): -419.639949
Free energy at 298.15 K (Hartree): -419.680403
Heat capacity at 298.15 K (cal/mol K): 25.085
Atomization energy at 0 K (kcal/mol): -1392.2849662411
Atomization energy at 298.15 K (kcal/mol): -1400.278175883
Atomization enthalpy at 298.15 K (kcal/mol): -1407.982731385
Atomization free energy at 298.15 K (kcal/mol): -1298.73027694