Molecule SMILES: CC(=O)COCCOC
Rotational constants A, B, C (GHz): 2.87098, 0.8294, 0.7066
Dipole moment mu (Debye): 3.3745
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1650.3923
Zero-point vibrational energy (Hartree): 0.178469
Internal energy at 0 K (Hartree): -461.357124
Internal energy at 298.15 K (Hartree): -461.346123
Enthalpy at 298.15 K (Hartree): -461.345179
Free energy at 298.15 K (Hartree): -461.394863
Heat capacity at 298.15 K (cal/mol K): 37.481
Atomization energy at 0 K (kcal/mol): -1932.4007878111
Atomization energy at 298.15 K (kcal/mol): -1944.16093398
Atomization enthalpy at 298.15 K (kcal/mol): -1956.015834008
Atomization free energy at 298.15 K (kcal/mol): -1792.944442669