Molecule SMILES: O=COC(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.80281, 1.06361, 0.80805
Dipole moment mu (Debye): 4.2057
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1336.4597
Zero-point vibrational energy (Hartree): 0.109048
Internal energy at 0 K (Hartree): -494.890183
Internal energy at 298.15 K (Hartree): -494.881202
Enthalpy at 298.15 K (Hartree): -494.880258
Free energy at 298.15 K (Hartree): -494.925177
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1503.7431148211
Atomization energy at 298.15 K (kcal/mol): -1511.4388851971
Atomization enthalpy at 298.15 K (kcal/mol): -1519.735809195
Atomization free energy at 298.15 K (kcal/mol): -1402.421119118