Molecule SMILES: C1COC(=O)C12COC2
Rotational constants A, B, C (GHz): 2.8083, 1.53378, 1.19278
Dipole moment mu (Debye): 4.2654
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1044.8725
Zero-point vibrational energy (Hartree): 0.137338
Internal energy at 0 K (Hartree): -458.983118
Internal energy at 298.15 K (Hartree): -458.975428
Enthalpy at 298.15 K (Hartree): -458.974483
Free energy at 298.15 K (Hartree): -459.015982
Heat capacity at 298.15 K (cal/mol K): 28.262
Atomization energy at 0 K (kcal/mol): -1698.3938965851
Atomization energy at 298.15 K (kcal/mol): -1708.6775140771
Atomization enthalpy at 298.15 K (kcal/mol): -1718.1598025761
Atomization free energy at 298.15 K (kcal/mol): -1582.6203686121