Molecule SMILES: CC1OC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.67066, 2.10022, 1.53675
Dipole moment mu (Debye): 4.3079
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 808.6984
Zero-point vibrational energy (Hartree): 0.107324
Internal energy at 0 K (Hartree): -419.697521
Internal energy at 298.15 K (Hartree): -419.690865
Enthalpy at 298.15 K (Hartree): -419.689921
Free energy at 298.15 K (Hartree): -419.728355
Heat capacity at 298.15 K (cal/mol K): 24.91
Atomization energy at 0 K (kcal/mol): -1423.3698795741
Atomization energy at 298.15 K (kcal/mol): -1431.636055631
Atomization enthalpy at 298.15 K (kcal/mol): -1439.340611133
Atomization free energy at 298.15 K (kcal/mol): -1328.820588508