Molecule SMILES: CC(=O)OC1COC1
Rotational constants A, B, C (GHz): 5.33299, 1.21028, 1.08264
Dipole moment mu (Debye): 2.1931
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1092.2092
Zero-point vibrational energy (Hartree): 0.128855
Internal energy at 0 K (Hartree): -420.888564
Internal energy at 298.15 K (Hartree): -420.880156
Enthalpy at 298.15 K (Hartree): -420.879212
Free energy at 298.15 K (Hartree): -420.923225
Heat capacity at 298.15 K (cal/mol K): 28.196
Atomization energy at 0 K (kcal/mol): -1542.908461547
Atomization energy at 298.15 K (kcal/mol): -1551.852347324
Atomization enthalpy at 298.15 K (kcal/mol): -1560.742894836
Atomization free energy at 298.15 K (kcal/mol): -1437.389685652