Molecule SMILES: CC12OC1(C=O)C1OC21
Rotational constants A, B, C (GHz): 2.70163, 1.6316, 1.3192
Dipole moment mu (Debye): 2.5515
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 976.5753
Zero-point vibrational energy (Hartree): 0.109485
Internal energy at 0 K (Hartree): -457.695931
Internal energy at 298.15 K (Hartree): -457.688002
Enthalpy at 298.15 K (Hartree): -457.687058
Free energy at 298.15 K (Hartree): -457.728456
Heat capacity at 298.15 K (cal/mol K): 29.319
Atomization energy at 0 K (kcal/mol): -1518.5240893161
Atomization energy at 298.15 K (kcal/mol): -1526.880626669
Atomization enthalpy at 298.15 K (kcal/mol): -1535.177550667
Atomization free energy at 298.15 K (kcal/mol): -1415.908797564