Molecule SMILES: CCOC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 3.13272, 1.11977, 0.99574
Dipole moment mu (Debye): 4.5597
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1247.4519
Zero-point vibrational energy (Hartree): 0.134296
Internal energy at 0 K (Hartree): -458.94523
Internal energy at 298.15 K (Hartree): -458.936754
Enthalpy at 298.15 K (Hartree): -458.93581
Free energy at 298.15 K (Hartree): -458.979388
Heat capacity at 298.15 K (cal/mol K): 30.588
Atomization energy at 0 K (kcal/mol): -1674.6188355931
Atomization energy at 298.15 K (kcal/mol): -1684.4092310111
Atomization enthalpy at 298.15 K (kcal/mol): -1693.8921470191
Atomization free energy at 298.15 K (kcal/mol): -1559.657304266