Molecule SMILES: CC(CCO)OC=O
Rotational constants A, B, C (GHz): 2.85545, 1.09461, 0.83373
Dipole moment mu (Debye): 3.1715
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1343.8508
Zero-point vibrational energy (Hartree): 0.150972
Internal energy at 0 K (Hartree): -422.098808
Internal energy at 298.15 K (Hartree): -422.089122
Enthalpy at 298.15 K (Hartree): -422.088177
Free energy at 298.15 K (Hartree): -422.13435
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -1674.4958438291
Atomization energy at 298.15 K (kcal/mol): -1684.414878592
Atomization enthalpy at 298.15 K (kcal/mol): -1694.490790605
Atomization free energy at 298.15 K (kcal/mol): -1556.158941591