Molecule SMILES: CCOCC(OC)C=O
Rotational constants A, B, C (GHz): 2.0853, 1.0116, 0.80995
Dipole moment mu (Debye): 2.9303
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1536.9113
Zero-point vibrational energy (Hartree): 0.178045
Internal energy at 0 K (Hartree): -461.347374
Internal energy at 298.15 K (Hartree): -461.336188
Enthalpy at 298.15 K (Hartree): -461.335244
Free energy at 298.15 K (Hartree): -461.385385
Heat capacity at 298.15 K (cal/mol K): 37.696
Atomization energy at 0 K (kcal/mol): -1926.2825750611
Atomization energy at 298.15 K (kcal/mol): -1937.926632065
Atomization enthalpy at 298.15 K (kcal/mol): -1949.781532093
Atomization free energy at 298.15 K (kcal/mol): -1786.996912367