Molecule SMILES: CCOCCOC(=O)C
Rotational constants A, B, C (GHz): 3.6242, 0.62792, 0.57401
Dipole moment mu (Debye): 2.5775
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 2001.3582
Zero-point vibrational energy (Hartree): 0.178899
Internal energy at 0 K (Hartree): -461.396701
Internal energy at 298.15 K (Hartree): -461.385522
Enthalpy at 298.15 K (Hartree): -461.384578
Free energy at 298.15 K (Hartree): -461.435768
Heat capacity at 298.15 K (cal/mol K): 37.303
Atomization energy at 0 K (kcal/mol): -1957.2357115041
Atomization energy at 298.15 K (kcal/mol): -1968.8841610711
Atomization enthalpy at 298.15 K (kcal/mol): -1980.739061099
Atomization free energy at 298.15 K (kcal/mol): -1818.612698314