Molecule SMILES: COC(=O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.46347, 0.91894, 0.8065
Dipole moment mu (Debye): 2.5467
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1385.8167
Zero-point vibrational energy (Hartree): 0.109799
Internal energy at 0 K (Hartree): -494.903703
Internal energy at 298.15 K (Hartree): -494.894478
Enthalpy at 298.15 K (Hartree): -494.893534
Free energy at 298.15 K (Hartree): -494.939408
Heat capacity at 298.15 K (cal/mol K): 30.771
Atomization energy at 0 K (kcal/mol): -1512.2270365011
Atomization energy at 298.15 K (kcal/mol): -1519.769694681
Atomization enthalpy at 298.15 K (kcal/mol): -1528.066618679
Atomization free energy at 298.15 K (kcal/mol): -1411.351199697