Molecule SMILES: COC1C(=O)COC1=O
Rotational constants A, B, C (GHz): 2.22593, 1.71056, 1.00657
Dipole moment mu (Debye): 2.0768
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1118.4071
Zero-point vibrational energy (Hartree): 0.110807
Internal energy at 0 K (Hartree): -494.931281
Internal energy at 298.15 K (Hartree): -494.922838
Enthalpy at 298.15 K (Hartree): -494.921894
Free energy at 298.15 K (Hartree): -494.965066
Heat capacity at 298.15 K (cal/mol K): 29.6
Atomization energy at 0 K (kcal/mol): -1529.5324797031
Atomization energy at 298.15 K (kcal/mol): -1537.565849921
Atomization enthalpy at 298.15 K (kcal/mol): -1545.862773919
Atomization free energy at 298.15 K (kcal/mol): -1427.451825619