Molecule SMILES: CC(O)(C=O)C1COC1
Rotational constants A, B, C (GHz): 2.43129, 1.42852, 1.16684
Dipole moment mu (Debye): 1.7816
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1122.9117
Zero-point vibrational energy (Hartree): 0.156721
Internal energy at 0 K (Hartree): -460.143894
Internal energy at 298.15 K (Hartree): -460.134485
Enthalpy at 298.15 K (Hartree): -460.13354
Free energy at 298.15 K (Hartree): -460.17829
Heat capacity at 298.15 K (cal/mol K): 34.398
Atomization energy at 0 K (kcal/mol): -1798.9396636551
Atomization energy at 298.15 K (kcal/mol): -1809.921698664
Atomization enthalpy at 298.15 K (kcal/mol): -1820.589979173
Atomization free energy at 298.15 K (kcal/mol): -1670.756517698