Molecule SMILES: CC(=O)C1C2OCOC12
Rotational constants A, B, C (GHz): 3.24902, 1.35592, 1.24422
Dipole moment mu (Debye): 3.1684
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1067.7045
Zero-point vibrational energy (Hartree): 0.134925
Internal energy at 0 K (Hartree): -458.95153
Internal energy at 298.15 K (Hartree): -458.943216
Enthalpy at 298.15 K (Hartree): -458.942271
Free energy at 298.15 K (Hartree): -458.985075
Heat capacity at 298.15 K (cal/mol K): 30.083
Atomization energy at 0 K (kcal/mol): -1678.5721422931
Atomization energy at 298.15 K (kcal/mol): -1688.464194169
Atomization enthalpy at 298.15 K (kcal/mol): -1697.946482668
Atomization free energy at 298.15 K (kcal/mol): -1563.225947949