Molecule SMILES: C1COCOC(=O)C1=O
Rotational constants A, B, C (GHz): 2.40082, 1.78469, 1.16209
Dipole moment mu (Debye): 5.6596
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1017.3462
Zero-point vibrational energy (Hartree): 0.112717
Internal energy at 0 K (Hartree): -494.927283
Internal energy at 298.15 K (Hartree): -494.919383
Enthalpy at 298.15 K (Hartree): -494.918439
Free energy at 298.15 K (Hartree): -494.960487
Heat capacity at 298.15 K (cal/mol K): 28.3
Atomization energy at 0 K (kcal/mol): -1527.0236987211
Atomization energy at 298.15 K (kcal/mol): -1535.397806326
Atomization enthalpy at 298.15 K (kcal/mol): -1543.694730324
Atomization free energy at 298.15 K (kcal/mol): -1424.578461908