Molecule SMILES: O=C1OC23COC2CC13
Rotational constants A, B, C (GHz): 3.96682, 1.45371, 1.2157
Dipole moment mu (Debye): 2.4139
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 979.4269
Zero-point vibrational energy (Hartree): 0.113324
Internal energy at 0 K (Hartree): -457.735276
Internal energy at 298.15 K (Hartree): -457.7286
Enthalpy at 298.15 K (Hartree): -457.727656
Free energy at 298.15 K (Hartree): -457.766428
Heat capacity at 298.15 K (cal/mol K): 26.052
Atomization energy at 0 K (kcal/mol): -1543.2134309211
Atomization energy at 298.15 K (kcal/mol): -1552.3562370511
Atomization enthalpy at 298.15 K (kcal/mol): -1560.653161049
Atomization free energy at 298.15 K (kcal/mol): -1439.7365693121