Molecule SMILES: CCOCC(C)OC=O
Rotational constants A, B, C (GHz): 4.24535, 0.5985, 0.55065
Dipole moment mu (Debye): 3.9597
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 2019.9986
Zero-point vibrational energy (Hartree): 0.178729
Internal energy at 0 K (Hartree): -461.384898
Internal energy at 298.15 K (Hartree): -461.373798
Enthalpy at 298.15 K (Hartree): -461.372854
Free energy at 298.15 K (Hartree): -461.423454
Heat capacity at 298.15 K (cal/mol K): 37.408
Atomization energy at 0 K (kcal/mol): -1949.8292227771
Atomization energy at 298.15 K (kcal/mol): -1961.5272455551
Atomization enthalpy at 298.15 K (kcal/mol): -1973.3821455831
Atomization free energy at 298.15 K (kcal/mol): -1810.8855524881